3433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 13 14 15 15 15 16 16 16 17 17 18 18 19 14 19 11 12 8 10 11 11 12 15 9 13 22 8 13 9 12 14 20 21 16 17 23 24 25 26 27 28 18 29 19 30 31 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 2.7703 0.5896 -3.4753 0.1638 -1.4454 -2.5236 -0.5573 -0.7311 -1.9321 1.4319 -0.1667 -2.3925 -1.6575 2.519 -1.8036 -1.9883 3.3017 4.1297 3.7674 1.3015 1.7411 -3.4285 -2.782 -1.0394 -1.8031 -1.1788 -2.9006 -2.1394 3.296 4.8945 4.1045 -0.8474 -2.6252 -1.206 -0.3397 -1.9447 1.5633 2.0011 0.6506 0.354 0.0264 -1.7009 -0.9676 2.5241 0.2231 -3.3396 3.9582 1.2839 0.8445 -0.4581 0.9301 -0.7734 1.721 -3.4525 -3.7943 -3.8654 4.5695 4.1834 4.2536 2.256 1.407 -1.2046 0.3953 -0.8822 0.9908 -0.7802 0.0569 0.4141 -0.5411 -0.3989 0.1856 -1.399 -0.563 0.4639 -0.0403 -0.3761 0.2901 0.0539 -0.0812 0.9793 1.2323 -2.0059 -2.0824 0.838 0.7625 0.9286 -0.67 -0.3571 -0.5072 1.0969 -0.5523 1.4951 1.9366 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D6900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.3526 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 16608851886654791668 11132069 177 18201162151618920871 11357001 24 18335975436979748000 11370993 70 18194391191548495952 12251169 10 18408601496115196026 12382932 28 18267590280640740078 12553582 1 18193291903438269959 12633257 1 18059580247097281290 13083527 12 17118314937006897495 13140716 1 18123196963583734843 14022347 108 17902833873868675495 14420673 8 17975688386794909594 14787075 74 17392762875053930512 15375462 189 17826521251208662690 16110190 28 17829585294681092482 16945 1 18338812181448548167 17780758 139 18045751604209705842 17804303 29 18267030466462006926 19049666 15 18128826239832415574 20388701 513 18412270565984600535 20510252 161 18342744004785427489 21421861 104 16896524788699683723 21524375 3 18055339245870552860 21650355 55 18265607873918187754 21731228 192 18195524800952997704 22112679 90 17980210995044795798 22445834 79 18040989644676733202 2334 1 17691702494418041087 23402539 116 18342728659405381615 23419403 2 17470134395687720887 23559900 14 18341348712040257364 2748010 2 18121241800123889391 350125 39 18123489188589332527 4072396 5 18407762547511304059 4340502 62 18120937205639443781 474 4 17764577725348476329 58807428 26 18263932033814531179 7097593 13 18188195504309265162 7364860 26 17258778123038473165 81228 2 18268450034482932463 84936 182 17478041657886784241 90316 7 18338799038774554921 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 353.48 5.91 3.75 1.02 5.58 1.18 -0.04 0.74 2.53 -4.01 0 0.5 -0.17 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 776.26 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 12 8 14 5 11 10 2 13 7 4 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.28 10 0.48 11 0.69 12 0.71 13 0.01 14 -0.04 15 0.3 16 0.18 17 -0.15 18 -0.15 19 -0.01 2 -0.57 22 0.27 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.42 5 -0.42 6 0.03 7 -0.57 8 0.29 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 3 6 7 13 cation 5 1 14 17 18 19 rings 5 6 7 8 9 13 rings 6 4 5 8 9 11 12 rings 19 0 0 0 0 0 0 0 1 3