6763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 8 4 5 9 6 10 7 11 8 12 8 13 17 14 18 15 19 16 20 15 21 16 22 23 24 2 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 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 1.3173 -1.3175 0.743 -0.743 1.4664 -1.4665 0.7483 -0.7483 1.5077 -1.5077 2.8699 -2.8698 2.9076 -2.9074 3.5883 -3.5882 1.0401 -1.04 3.416 -3.416 3.4616 -3.4615 4.6738 -4.6736 2.7983 2.7982 -0.7767 -0.7767 0.4317 0.4317 1.7175 1.7174 -1.9609 -1.961 0.4596 0.4595 -1.9394 -1.9396 -0.7298 -0.7299 -2.9414 -2.9415 1.3992 1.3991 -2.874 -2.8741 -0.7131 -0.7132 0.0048 -0.0035 -0.0002 0.0003 -0.0003 -0.0005 0.0011 -0.0013 -0.0003 0.0012 -0.0006 -0.0005 -0.0007 0.0012 -0.001 0.0002 -0.0002 0.002 -0.0007 -0.0012 -0.0008 0.0018 -0.0013 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001A6B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.1261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.422 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17907832052746583962 10967382 1 18122344841660706054 11132069 177 18411694374789501914 11471102 20 18410287055867124007 12032990 46 18410579487004999043 12553582 1 18410860957686515054 13140716 1 18266740370841848417 13221675 6 18410575088958332038 13583140 156 14189287106807941903 15001771 113 18411705391327927057 15042514 8 17976823077639431026 15196674 1 18410856563934919278 15375462 189 18259988158425119699 15442244 35 18411984628568511275 15536298 74 18199751512786965568 16945 1 18410573989446522372 193761 8 18410856563935211588 19591789 44 17618791254113154377 20510252 161 18127689331629033360 20645477 70 18192140723749652935 20871998 184 18129377116210839758 21267235 1 18410865355733422402 21501502 16 18411423877596088896 221490 88 18119533390729780451 22721475 48 18410859858174724870 22802520 49 17770227050625587038 2334 1 17978511167216214533 23402539 116 18269823242580152823 23463225 33 18410576222866465599 23557571 272 18129106624140764110 23559900 14 17838331883894324054 2748010 2 18122061180545693740 3091708 16 9138052691951021704 335352 9 18338798888519323541 34934 24 18410845564523765162 352729 6 17690277105987831073 427121 178 15693258390645045209 5104073 3 18411136935126290762 54173680 148 18122344571410348650 7364860 26 18269273650053941720 81228 2 18265624190477645018 8809292 202 18261115192124349891 9709674 26 18270118985696943470 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 5.32 2.89 0.6 0 1.29 0 -2.34 0 0 0 0 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 717.985 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 164.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 5 0.09 6 0.09 7 0.48 8 0.48 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings 6 3 5 9 11 13 15 rings 6 4 6 10 12 14 16 rings 16 0 0 0 0 0 0 0 1 1