31 Cluster 1 O -2.067129 -0.778234 -2.036990 H -1.657118 -0.473756 -2.807106 H -1.406213 -0.951209 -1.370558 O 0.047320 1.586215 -5.190030 H 0.942894 1.161485 -5.075847 H -0.095844 2.035173 -4.375337 O -0.207582 2.137217 -2.248197 H -0.845339 1.585255 -1.794128 H 0.605581 1.684593 -2.120160 O -1.473433 -3.491924 -3.430528 H -2.057174 -3.197618 -2.664334 H -1.065559 -2.710773 -3.714443 O 0.295434 -3.938479 -1.155807 H -0.267096 -3.901155 -1.907078 H 1.127224 -3.539583 -1.366766 O 0.948624 0.563044 2.608851 H 0.209915 0.092920 2.062637 H 1.347370 1.224305 2.199466 O 2.159493 1.713690 -0.130544 H 1.543808 2.468337 -0.220964 H 1.776091 1.001132 -0.673781 O 2.711409 -2.693585 -1.909361 H 2.613962 -1.671377 -1.968847 H 3.247217 -2.767291 -1.068044 O 0.036456 -1.079983 -0.054535 H 0.638203 -0.750162 -0.797094 H 0.188005 -2.046514 -0.056763 O 0.213300 -1.319481 -4.348038 H 0.729409 -0.974117 -3.598981 H -0.087231 -0.581405 -4.892078 F 1.502577 -0.110585 -2.177814 31 Cluster 2 O -2.180852 -1.022947 -1.892875 H -1.933328 -0.658636 -2.722423 H -1.501425 -0.866925 -1.197846 O 0.146793 1.676089 -5.133902 H 0.882867 2.293044 -5.117880 H -0.036790 1.641032 -4.222145 O -0.421214 2.048843 -2.484153 H -1.220819 1.994089 -2.034183 H -0.042311 1.140436 -2.340343 O -1.406182 -3.325345 -3.363971 H -1.819910 -2.561376 -2.928331 H -0.745611 -2.851404 -3.907216 O 0.140707 -3.633574 -1.073101 H -0.590359 -3.625207 -1.714362 H 0.924775 -3.619462 -1.622394 O 0.823342 0.609829 2.576952 H 0.579400 -0.285681 2.370842 H 1.419064 0.960362 1.911898 O 2.466588 1.646619 -0.095215 H 2.185423 2.501239 -0.409499 H 2.078963 1.083780 -0.805176 O 2.757313 -2.611944 -2.190337 H 2.335678 -1.777615 -1.926436 H 3.368840 -2.729416 -1.493131 O 0.005819 -1.170784 0.068771 H 0.497277 -0.694269 -0.608154 H 0.108590 -2.027267 -0.206693 O 0.410203 -1.481851 -4.402796 H 0.698789 -1.068172 -3.522075 H 0.333229 -0.711199 -5.006455 F 1.434563 -0.165108 -2.028913 31 Cluster 3 O -2.252821 -0.790568 -1.840631 H -1.833745 -0.044165 -2.308836 H -1.631896 -1.042653 -1.073812 O 0.178033 1.707755 -5.426460 H 0.500710 0.798773 -5.496065 H -0.061996 1.670934 -4.497744 O -0.753756 1.373983 -2.538894 H -1.099901 1.904100 -1.846556 H 0.194670 1.095517 -2.207453 O -1.447285 -3.082295 -3.302017 H -1.669541 -2.243391 -2.956088 H -0.583571 -2.966765 -3.823427 O 0.470898 -3.814308 -0.931785 H 0.087765 -3.958233 -1.841241 H 1.386117 -3.600684 -1.152149 O 0.844112 0.654132 2.055856 H 0.245167 0.190377 1.619760 H 1.331453 1.220572 1.395703 O 2.777796 1.701135 0.163167 H 3.714619 1.800826 0.062721 H 2.556209 0.996195 -0.504498 O 2.724439 -2.604943 -2.109429 H 2.387307 -1.703449 -1.977084 H 3.459522 -2.489272 -1.504838 O -0.378713 -1.348059 0.005839 H 0.407662 -1.049246 -0.280523 H -0.360528 -2.375314 -0.163122 O 0.357809 -0.986729 -4.406569 H 0.649739 -0.729642 -3.518124 H -0.636908 -0.923085 -4.387617 F 1.540802 -0.144247 -1.797642 31 Cluster 4 O -2.848787 -0.944276 -1.722813 H -2.538863 -0.339947 -2.467050 H -2.028739 -1.133171 -1.248040 O 0.044917 2.059611 -5.512993 H 0.842745 1.498303 -5.515691 H -0.238692 1.965899 -4.562895 O -0.513812 1.545264 -2.631119 H -0.731621 2.417572 -2.227423 H 0.061811 1.073621 -2.055557 O -1.091342 -3.179876 -2.979225 H -1.806347 -2.742209 -2.571733 H -0.498478 -2.526042 -3.424784 O 0.405128 -4.289616 -1.030057 H -0.047433 -4.078275 -1.865258 H 1.339288 -4.018637 -1.339078 O 0.546078 0.649881 1.905285 H 0.300452 -0.162702 1.309008 H 1.172036 1.080541 1.394161 O 3.126958 1.453240 -0.211907 H 3.424724 0.849430 0.526604 H 2.583177 0.901758 -0.762215 O 2.791169 -2.453470 -1.690648 H 2.488126 -1.692826 -2.146028 H 3.617693 -2.621850 -2.221380 O -0.329917 -1.311780 -0.167012 H 0.184893 -0.780850 -0.910497 H -0.111829 -2.274718 -0.169153 O 0.330772 -0.929156 -4.094379 H 0.700798 -0.427888 -3.411609 H -0.473995 -0.474368 -4.333384 F 1.633381 0.034800 -1.880944 31 Cluster 5 O -2.705928 -1.148457 -1.606973 H -2.601529 -0.191677 -1.976159 H -1.919422 -1.225284 -1.147786 O -0.100075 2.344001 -5.303758 H 0.564360 1.716550 -5.573621 H -0.325217 2.149004 -4.348127 O -0.516361 2.057985 -2.575222 H -0.321347 2.536608 -1.766287 H 0.155982 1.326750 -2.758504 O -1.222026 -3.218059 -2.935189 H -1.843703 -2.673109 -2.406731 H -0.802908 -2.719867 -3.601901 O 0.588564 -4.235214 -0.696390 H -0.100560 -4.197867 -1.385594 H 1.264829 -3.609750 -1.167382 O 0.470595 0.750234 1.369806 H 0.288829 -0.105781 0.830340 H 1.351220 0.891097 1.251665 O 3.218326 1.142735 0.133366 H 4.108921 0.798724 0.138013 H 2.796190 0.652736 -0.543379 O 2.710798 -2.413405 -1.272822 H 2.428221 -1.527883 -1.515971 H 2.981074 -2.643920 -2.173490 O -0.160565 -1.433591 -0.497628 H 0.464571 -0.961568 -0.991374 H 0.432813 -2.279772 -0.250469 O 0.323159 -1.184666 -4.456898 H 0.983935 -0.898746 -3.751497 H -0.157368 -0.454783 -4.781818 F 1.430955 -0.020781 -2.132110 31 Cluster 6 O -2.535923 -1.340406 -1.656991 H -2.465737 -0.565696 -2.201805 H -1.712333 -1.314882 -1.175177 O -0.195058 2.410596 -5.117858 H 0.392616 3.032437 -5.449707 H -0.088722 2.407233 -4.139382 O -0.314893 1.986024 -2.241430 H -0.785318 1.722474 -1.437205 H 0.321629 1.285683 -2.388704 O -0.983437 -3.406729 -2.981002 H -1.589284 -2.665890 -2.664599 H -0.377570 -2.945821 -3.568883 O 0.090314 -4.126327 -0.623914 H -0.459575 -3.938144 -1.386973 H 0.944896 -3.944536 -0.989500 O 0.310545 1.302341 1.307271 H -0.080350 0.599211 0.828160 H 1.301395 0.965134 1.260230 O 2.880745 0.388767 0.029459 H 3.078801 -0.483287 0.022078 H 2.525639 0.685073 -0.842342 O 3.143370 -2.159543 -1.505316 H 2.397609 -1.470184 -1.521626 H 3.789556 -1.648347 -1.950093 O 0.007610 -1.092977 -0.349826 H 0.302639 -0.726513 -1.269539 H 0.201071 -2.096081 -0.499181 O 0.296318 -1.345134 -4.385210 H 0.930507 -1.062743 -3.608572 H -0.169195 -0.536151 -4.651414 F 1.421047 -0.021006 -2.414076 31 Cluster 7 O -2.440642 -1.295840 -1.954021 H -2.430010 -0.577558 -2.544987 H -1.709387 -1.235864 -1.335453 O -0.480342 2.493426 -4.699668 H 0.135997 1.908798 -5.171561 H -0.622225 2.185642 -3.748536 O -0.221028 1.705271 -2.011549 H -0.266446 1.898608 -1.081669 H 0.425566 0.982166 -2.024304 O -1.354548 -3.757745 -2.988441 H -1.944658 -3.051568 -3.063507 H -0.768408 -3.617777 -3.746313 O 0.129197 -3.729253 -0.518127 H -0.216986 -3.727227 -1.415521 H 1.038435 -3.652363 -0.614705 O 0.339316 1.646077 1.064741 H -0.247189 0.961882 0.733623 H 1.212952 1.192782 1.038682 O 2.718376 0.216790 0.319074 H 2.944199 -0.668656 0.352599 H 2.288016 0.423170 -0.506311 O 3.617600 -2.137421 -1.697479 H 2.947041 -1.397481 -1.973204 H 4.432105 -2.070456 -2.226972 O -0.164715 -0.890075 -0.333741 H 0.490511 -0.740842 -1.059024 H 0.060904 -1.598088 0.382191 O 0.352553 -1.340571 -4.839355 H 0.696939 -0.931862 -4.067728 H -0.193878 -0.687709 -5.372780 F 1.602458 -0.178195 -2.311486 31 Cluster 8 O -2.369244 -0.941687 -2.454125 H -1.961573 -0.300914 -3.047723 H -1.829112 -0.936844 -1.597201 O -0.814428 2.529265 -4.525651 H -0.317175 2.083796 -5.213237 H -0.574991 2.205776 -3.642470 O -0.218866 1.595455 -2.053245 H -0.121260 2.014802 -1.225803 H 0.309107 0.795638 -2.065783 O -1.669945 -3.744623 -2.678309 H -2.224087 -3.021799 -2.744893 H -1.564140 -4.162749 -3.538641 O 0.615311 -3.598193 -0.700130 H 0.214893 -3.365364 -1.580569 H 1.409456 -3.094234 -0.594456 O 0.208823 1.641972 0.722990 H -0.302478 0.864819 0.452229 H 1.157025 1.410418 0.607776 O 2.871009 0.515993 0.079119 H 2.995315 -0.349480 0.570801 H 2.325944 0.271582 -0.688466 O 3.877978 -2.523021 -1.834516 H 3.378423 -1.791994 -1.943327 H 4.843768 -2.402983 -1.892616 O -0.580745 -1.087568 -0.263534 H 0.306840 -0.989855 -0.696955 H -0.232697 -1.853537 0.237432 O 0.658032 -0.817676 -4.541084 H 1.053726 -1.011970 -3.708350 H -0.199814 -1.176091 -4.462664 F 1.512397 -0.711672 -1.850393 31 Cluster 9 O -1.869942 -0.582291 -2.677572 H -1.288901 0.222908 -2.662014 H -1.733601 -0.717138 -1.712676 O -1.065413 2.403704 -4.806707 H -1.037645 1.838969 -5.535819 H -0.465021 2.123675 -4.156647 O 0.012449 1.202073 -2.247662 H -0.247908 1.587731 -1.435486 H 0.467342 0.420290 -1.878982 O -1.716997 -3.365794 -2.461721 H -1.845275 -2.471765 -2.870988 H -2.337418 -3.498237 -1.718235 O 0.889617 -3.791289 -0.945222 H 0.016049 -3.789861 -1.482932 H 1.353256 -2.938655 -1.083286 O 0.048884 1.372150 0.758880 H -0.229293 0.541973 0.490609 H 1.106039 1.450078 0.678926 O 2.958149 1.018507 0.109897 H 3.563122 0.493711 0.761393 H 2.609193 0.361450 -0.513343 O 3.855716 -2.549041 -1.999575 H 3.106175 -1.926533 -1.797280 H 3.814522 -3.260831 -1.391362 O -0.879646 -1.246616 -0.000044 H -0.262991 -1.572750 -0.735096 H -1.133946 -1.863229 0.633167 O 0.589558 -0.480933 -4.465066 H 1.324584 -0.680394 -3.858055 H -0.174173 -0.557238 -3.905196 F 1.416049 -1.087845 -1.578994 31 Cluster 10 O -2.04174300 -0.39827700 -2.44430600 H -1.46375600 0.27705500 -2.92036900 H -1.59685500 -0.40355200 -1.61754900 O -0.75471200 1.76560400 -4.61459000 H -0.28616100 0.93294100 -4.77739200 H -0.41857300 1.96785100 -3.71548800 O 0.21054300 2.08140600 -2.04649600 H -0.19661900 1.83712800 -1.27026100 H 1.17604800 2.00980900 -1.84832700 O -1.86779300 -3.25833000 -2.39004100 H -1.69230000 -2.30030600 -2.75133800 H -2.12509100 -3.23723400 -1.49626500 O 0.66005100 -3.84132400 -1.05370800 H -0.08628100 -4.16138000 -1.60933800 H 1.15152900 -3.12979400 -1.55331500 O -0.16855300 1.36850700 0.68349000 H -0.53539800 0.35753400 0.83272400 H 0.68543900 1.42271000 1.03763600 O 2.52200400 0.91008200 0.03045300 H 3.36905600 1.05060200 -0.31032600 H 2.23358800 0.14867200 -0.56113500 O 3.86641400 -2.38524300 -2.06945100 H 2.97520200 -1.82562400 -2.02100700 H 4.41638700 -2.30240400 -2.83095500 O -0.59905000 -1.53605000 0.01513700 H 0.00395800 -1.59524700 -0.69387400 H -0.27948500 -2.31259100 0.52647300 O 0.72612200 -0.73449400 -4.43402000 H 1.00832900 -0.87506100 -3.46518500 H 0.27376700 -1.60240200 -4.60880800 F 1.53603000 -1.10685100 -1.84667600 40 Cluster 1 O -0.542946 1.723925 -1.421108 H 0.313464 1.341661 -1.683414 H -0.903907 2.007474 -2.247241 O 1.778208 0.386212 -1.477527 H 1.910136 -0.235277 -2.213769 H 1.582106 -0.175111 -0.665761 O -2.614814 -0.337490 -1.279686 H -1.855457 -0.830058 -1.021183 H -2.160631 0.516796 -1.518904 O 2.329749 2.886721 1.169751 H 2.870613 2.712571 0.392841 H 2.654683 2.261593 1.824682 O 0.556598 -3.258721 3.098748 H 0.303119 -4.119215 3.263163 H 1.037114 -3.348742 2.248474 O 3.688427 0.317095 1.831550 H 4.001872 0.389573 0.959722 H 2.907048 -0.213966 1.691559 O -1.448215 -1.365492 4.672870 H -0.925544 -2.080525 4.318828 H -2.305052 -1.558709 4.271277 O 2.352085 1.551024 3.954227 H 2.539554 1.273478 4.842708 H 3.062642 1.143715 3.439543 O 0.635287 -3.044367 -1.564451 H 0.161563 -2.584776 -0.891112 H 1.391884 -3.443762 -1.072439 O 2.701359 -3.061726 0.815967 H 3.575347 -2.999448 1.257726 H 2.353878 -2.153455 0.912355 N -0.639157 1.667007 1.472707 C -0.459703 0.312102 2.024435 C 0.038651 -0.686334 0.959837 O -0.751406 -1.266893 0.218181 H -0.703737 2.216650 2.293505 H -1.482633 1.728399 0.917995 H 0.140033 2.004568 0.878082 H 0.292242 0.414505 2.766162 H -1.447428 -0.109866 2.447321 O 1.250647 -0.771699 0.879126 40 Cluster 2 O 1.494476 -1.955830 3.217075 H 1.498009 -1.007242 3.056873 H 1.028654 -2.037594 4.069638 O -1.327944 2.344046 1.303560 H -2.170752 2.460636 0.903543 H -0.744839 2.982329 0.818164 O 1.132281 0.785755 3.400728 H 0.762883 1.086779 4.255945 H 1.421513 1.615439 2.977565 O -0.661304 1.357366 -2.059194 H 0.160890 1.920333 -2.013431 H -0.341410 0.478450 -1.755166 O 1.128255 -3.994656 1.543969 H 1.401353 -3.302398 2.219201 H 1.525652 -3.696205 0.720552 O 2.296588 1.704038 0.744741 H 1.691022 0.926519 0.938682 H 3.072116 1.274902 0.366237 O 2.958075 -1.278047 -1.107460 H 2.041483 -1.020249 -0.740845 H 3.271832 -1.808937 -0.319608 O -3.718805 -1.867952 2.898858 H -3.970622 -1.444989 2.087811 H -3.839652 -2.811882 2.609371 O -4.333992 0.684899 0.887638 H -3.989337 1.080176 0.075047 H -4.770197 -0.114758 0.541380 O 0.861601 -2.680692 -2.898275 H 1.736614 -2.375737 -2.908252 H 0.450566 -1.966972 -2.335336 N -1.360204 -0.438234 2.210545 C -1.249189 -1.313821 1.064269 C -0.098722 -0.919237 0.187580 O -0.166649 -1.023069 -1.039748 H -2.141629 -0.669808 2.774656 H -1.327542 0.555905 1.948917 H -0.631858 -0.631637 2.801277 H -1.260544 -2.383166 1.384088 H -2.144192 -1.170631 0.345414 O 0.979887 -0.636939 0.739736 40 Cluster 3 O 3.447279 -2.093903 -0.817507 H 3.575509 -1.302110 -0.277929 H 2.805122 -1.823333 -1.435060 O -0.489157 0.419523 1.925976 H -0.845841 0.733460 1.102430 H -1.161551 0.609585 2.597477 O 2.185788 -4.405176 -0.629909 H 2.784527 -5.024227 -1.010470 H 2.833277 -3.678184 -0.620293 O 0.441311 1.560969 -3.050526 H -0.095084 1.006038 -2.507094 H 0.788096 0.935413 -3.715275 O -2.760805 -0.703557 -3.141975 H -1.956683 -0.701366 -2.572185 H -2.378679 -0.450313 -4.008810 O 0.563386 -4.863056 1.879262 H 1.177053 -4.587307 2.632315 H 1.125420 -5.267079 1.240249 O -1.922182 -4.154103 1.775921 H -2.033599 -3.700160 2.620004 H -1.031442 -4.493872 1.811612 O -2.051839 1.802292 -0.267286 H -2.966424 1.550257 -0.649428 H -1.485287 1.251797 -0.819709 O 1.376570 -0.540683 -4.452803 H 2.202845 -0.936779 -4.665462 H 1.178753 -0.993343 -3.615317 O 3.609846 -0.739997 1.807520 H 3.537938 -0.034873 1.197140 H 4.389249 -0.521912 2.331300 N 0.776198 -2.347256 0.911174 C -0.251574 -2.309095 -0.123948 C 0.151718 -1.263433 -1.165887 O -0.719575 -0.384373 -1.340416 H 0.681032 -3.190410 1.464642 H 0.613304 -1.521226 1.458700 H 1.693640 -2.358495 0.540842 H -0.353063 -3.294592 -0.513311 H -1.215905 -2.010634 0.316226 O 1.243591 -1.381401 -1.840875 40 Cluster 4 O -0.337747 2.725623 2.467873 H -1.199133 2.942576 2.904262 H -0.542462 2.448846 1.516108 O -2.162285 2.253361 -2.072084 H -1.907963 1.705738 -2.836410 H -1.506641 2.050486 -1.408009 O -0.179386 0.328978 3.988536 H 0.727565 0.720928 4.163777 H -0.770190 1.047815 4.228406 O -0.689793 -2.296128 3.224094 H -0.240657 -1.595865 3.770494 H 0.104250 -2.629888 2.813574 O 2.459841 0.536184 1.162555 H 1.992144 -0.124551 0.642766 H 2.431905 1.320393 0.532954 O 0.927473 -2.646179 -0.965507 H 0.901188 -1.685044 -0.719155 H 1.875370 -2.895643 -0.714184 O 0.826394 1.022577 -2.641191 H 1.654039 1.412671 -2.312427 H 0.471105 0.618067 -1.832453 O -5.057192 -0.683581 1.133174 H -5.174838 -0.686388 0.125687 H -5.248031 -1.590120 1.399798 O -1.599517 -3.056032 -1.961301 H -0.729843 -2.928329 -1.534874 H -1.730274 -3.951352 -1.621545 O -2.755567 2.114061 3.795089 H -3.135322 2.537719 4.617250 H -3.474159 2.047401 3.137152 N -2.246495 -0.153886 1.851243 C -1.796745 -0.633565 0.527711 C -0.664723 0.269319 0.041156 O 0.362579 -0.140589 -0.455741 H -2.363583 0.820446 1.817987 H -1.544499 -0.486264 2.543050 H -3.033238 -0.718471 2.129080 H -1.468965 -1.663847 0.673919 H -2.628242 -0.664402 -0.156339 O -0.848885 1.504619 0.148290 40 Cluster 5 O 1.489413 2.282121 0.849820 H 2.097528 2.904437 0.483316 H 1.071163 1.798144 0.156880 O -2.777007 0.423492 1.593023 H 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2.769452 H 1.606561 -0.943040 1.217157 H 0.108097 -1.789917 1.548034 O 0.100405 0.419910 -0.790814 40 Cluster 6 O -3.658143 -0.368095 2.668244 H -3.856512 -0.958600 1.863225 H -3.952650 0.538407 2.336740 O 2.209091 -1.363736 1.979455 H 2.286164 -1.932303 2.717566 H 2.564152 -1.950353 1.296045 O -4.041481 -2.157454 0.365128 H -3.783809 -2.970244 -0.078784 H -3.367627 -1.574512 -0.002754 O -1.672083 -4.064057 2.560645 H -2.282505 -4.303995 1.868718 H -1.340059 -3.235669 2.205731 O -2.030509 -4.085838 -0.308265 H -1.723542 -3.805683 -1.202728 H -1.724366 -3.370713 0.280003 O -0.630917 2.318582 3.781717 H -1.138533 2.299562 4.662330 H -0.938272 3.201745 3.458185 O 1.876254 0.986041 -1.164369 H 1.887387 0.046225 -1.083781 H 2.636145 1.245056 -0.680459 O -2.351053 -1.102607 4.995685 H -2.662191 -0.814941 5.868349 H -3.143384 -0.975776 4.430559 O 1.922953 -1.697357 -1.640392 H 2.200315 -2.472170 -1.021564 H 1.107609 -2.120110 -1.933382 O -0.225741 -2.744938 4.980679 H -0.614450 -3.490261 4.474472 H -0.980404 -2.150176 5.090582 N -0.333731 -0.253757 2.766069 C -0.671323 0.279330 1.448548 C -1.170466 -0.966947 0.627038 O -1.039773 -2.115182 1.086913 H 0.288750 -1.044141 2.590073 H -1.159340 -0.677882 3.176559 H 0.061348 0.523870 3.298227 H -1.533132 0.963798 1.524740 H 0.227499 0.690472 0.909480 O -1.736461 -0.725129 -0.485091 40 Cluster 7 O -0.390648 -3.875834 0.457974 H 0.075288 -4.530037 -0.096555 H -0.889468 -3.430476 -0.232668 O -2.714905 -1.246951 3.168159 H -2.980951 -1.175719 2.178596 H -3.375283 -1.856952 3.475331 O -3.417794 1.666717 0.782433 H -3.323790 0.700577 0.919891 H -3.222081 1.802711 -0.135930 O -1.446458 -3.194706 -1.950357 H -1.371178 -2.241038 -1.814293 H -2.322171 -3.155161 -2.382881 O 2.431529 -2.380396 0.134304 H 2.183975 -3.255871 -0.217987 H 2.961404 -2.664229 0.891125 O 2.554389 -0.086070 -1.065427 H 3.071474 0.284034 -0.357244 H 2.621768 -0.980291 -0.757200 O -3.466693 -1.273850 -2.240310 H -2.886981 -0.765904 -1.645355 H -3.413350 -0.802882 -3.041519 O -0.674906 0.551500 4.218241 H -1.341701 0.046763 3.741642 H -1.137013 1.314264 4.585155 O 0.911845 -0.520699 -2.982363 H 0.395195 -0.760544 -2.194745 H 1.727121 -0.125255 -2.607589 O -4.129564 -2.669933 0.034683 H -4.314326 -2.666364 -0.929254 H -3.414464 -2.012686 0.169249 N 0.295581 -1.092162 1.793251 C -0.299139 0.009486 0.995085 C -1.215998 -0.606936 0.029086 O -0.845105 -0.756241 -1.114638 H 0.702464 -0.719488 2.607073 H 0.856185 -1.536488 1.115214 H -0.455524 -1.772530 1.929887 H -0.845654 0.682893 1.691047 H 0.422626 0.607334 0.499751 O -2.388565 -0.872771 0.418448 40 Cluster 8 O -0.006723 -2.821136 -1.259105 H -0.811168 -3.245476 -1.616652 H 0.655231 -3.349941 -1.690186 O -0.859573 -0.065059 4.154860 H -1.578143 -0.406620 3.578401 H -0.337007 -0.857236 4.324551 O -0.364102 1.730203 -2.442312 H -0.709091 1.154685 -3.137657 H -1.219046 2.166749 -2.182057 O -3.449948 -2.789943 -1.158361 H -2.931993 -1.951885 -0.895126 H -4.355406 -2.494711 -1.161561 O -3.465261 0.125471 -2.451943 H -2.995478 -0.145778 -1.669916 H -3.693057 1.028571 -2.183603 O 1.257518 -2.400209 2.718777 H 0.683101 -2.723243 3.394203 H 1.370648 -3.138923 2.062698 O -2.582559 2.967721 -1.375459 H -2.823488 3.839082 -1.697158 H -2.185172 3.154740 -0.519246 O -2.423159 -3.199542 3.131501 H -2.898294 -3.845311 2.573990 H -2.365552 -2.402471 2.519209 O 2.463577 0.206652 2.202277 H 1.935267 -0.655408 2.232057 H 2.323435 0.587264 3.064013 O -1.167147 3.843851 0.629144 H -0.238965 3.677475 0.872390 H -1.558328 4.079962 1.476092 N 0.163043 -0.067533 -0.496243 C -0.483638 0.156845 0.797755 C -1.845018 -0.411677 0.850118 O -2.227473 -0.754954 1.948799 H 1.045416 0.368651 -0.594493 H -0.477972 0.091783 -1.238232 H 0.315395 -1.097027 -0.535792 H 0.116971 -0.283091 1.681243 H -0.517276 1.215475 1.067075 O -2.502368 -0.616581 -0.222354 40 Cluster 9 O 2.268805 -2.426400 2.753150 H 1.677827 -2.894960 2.184931 H 2.052104 -2.663693 3.647441 O -3.814371 0.678255 1.879509 H -2.896189 0.823735 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1.074323 1.549598 H -0.516574 0.897953 0.515701 O -1.331697 0.696306 3.055815 40 Cluster 10 O -0.73187300 -1.33035400 3.20950100 H -0.93607300 -2.13452300 3.71547300 H -0.79846900 -1.63589900 2.28541300 O -2.05363200 1.21108900 2.88840900 H -1.75561500 0.28691600 3.08239300 H -3.03120200 1.09922200 2.90706600 O -2.19650000 2.10293700 -1.68531600 H -2.10363100 1.18269400 -1.25444300 H -2.87228100 2.56632100 -1.15920600 O 0.77913500 -3.75929300 -1.14475500 H -0.09091000 -3.38273800 -0.87741300 H 0.79919800 -3.52651500 -2.05805300 O 2.21960800 -1.83553300 2.56307700 H 2.40277900 -2.54930700 1.96984000 H 2.05682500 -2.34736200 3.42040800 O -3.05176600 -3.10833200 -1.03279300 H -2.27611400 -2.72655900 -0.66626800 H -3.68138700 -2.37361000 -1.05392600 O 3.51537800 0.33427900 -0.01463100 H 4.35485500 0.73759200 0.09607400 H 3.77565000 -0.55120200 -0.30452500 O 1.03779800 3.23027600 0.99892700 H 0.36281500 3.88655000 0.76358800 H 1.31366600 3.58450400 1.93026700 O -4.46385500 -0.57478300 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