21677592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 17 9 10 11 12 15 16 17 18 10 11 14 12 17 13 15 13 16 19 20 18 21 22 16 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 9 1 10 11 14 1 1 10 2 12 9 17 2 1 11 3 9 13 15 1 1 12 4 13 10 16 2 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 0.6031 -1.2812 3.0684 0.005 1.9447 0.0567 -3.0147 -2.7708 0.2793 -0.64 1.6148 0.3501 1.6999 -0.4869 1.3919 0.6548 -1.7853 -1.6899 2.5579 1.7223 -0.8151 0.1145 -2.4228 -0.1191 -1.4813 2.6989 0.0994 2.7337 1.1238 -1.4993 -1.2284 0.0164 -0.4989 1.2339 0.5961 -1.9541 0.4133 1.4476 -0.0614 -1.0979 1.2724 0.2108 -2.9588 -2.0574 1.8283 2.6314 -0.012 1.6873 -2.6694 -1.6118 -0.0131 -2.1005 0.5088 0.9593 0.0895 0.7827 1.1774 -0.6197 -1.0982 -0.6846 -0.0104 -0.8451 1.0505 2.2029 -0.3279 -1.5278 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014AC61800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 81.8071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.328 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17274527815188539010 10948715 1 16741988962054410788 11578080 2 17689949571993283488 12423570 1 17901938652080433889 13024252 1 16952268520841540138 141345 1 10861229593033395096 144361 1 17615982010087601562 14761567 1 17974305496859838774 14817 1 13853399438284250286 15852999 172 17399765668484190667 16945 1 17697573830322264730 18981168 100 17536044594392344165 22112679 90 17988380220478777050 22344851 12 13028009575711843226 23419403 2 16912231024280458003 23559900 14 17703219604347885994 2748010 2 18261383498694030787 3060560 45 18057596574019103381 430814 3 16299243477911202301 54276843 12 17692303712118704024 5845 1 11934214875977385453 9999458 23 16672812496244478729 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.39 3.28 2.75 2.54 0.55 0.85 0.16 -1 1.27 0.02 -0.19 0.24 0.03 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 778.669 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 227 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.29 10 0.43 11 0.43 12 0.43 14 0.14 2 -0.29 3 -0.29 4 -0.29 5 -0.14 6 -0.14 7 -0.14 8 -0.14 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 9 10 14 17 18 rings 7 9 10 11 12 13 15 16 rings 18 4 4 0 0 0 0 0 1 1