12313426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 12 13 14 14 15 16 17 18 19 11 12 15 20 13 16 21 14 18 14 19 17 22 17 23 24 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 10 11 12 15 20 1 1 11 10 16 13 21 2 1 12 1 10 14 18 1 1 13 2 14 11 19 2 1 15 5 10 17 22 1 1 16 6 17 11 23 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 23 24 0.928 0.9276 2.5125 -0.3055 -2.4211 -2.4204 -4.2592 2.9447 2.9452 -0.4656 -0.4654 0.8255 0.8255 0.935 -1.8486 -1.8485 -2.7317 1.961 1.9612 -0.353 -0.3524 -1.855 -1.855 -2.9818 2.7628 -2.7624 0.0008 0.0002 2.6988 -2.6989 -0.0005 1.7156 -1.7166 0.7893 -0.7891 1.1264 -1.1261 0.0003 1.2001 -1.2003 0 0.6706 -0.6709 1.1338 -1.1337 1.4037 -1.4043 0.0001 -0.7966 -0.7978 -2.1724 -2.5438 0.8869 0.8879 -0.4407 1.6178 1.6159 0.6295 0.6295 -0.1892 -0.1897 -1.2657 0.1113 0.1118 0.4657 0.7201 0.7195 1.6688 1.6688 -0.9596 -0.9591 1.5343 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BBE35200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 89.9838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.204 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18339350972010326602 10948715 1 17703219745179447520 11578080 2 17604691305956277468 12011746 2 18410566267422300358 12326174 3 15502667039241614436 12423570 1 17483410994350765570 12633257 1 17980186501067846800 13134695 92 18041823056846319237 13140716 1 18267028443336692779 13538477 17 18187376462213949955 14142880 1 16262586962795408352 14178342 30 18408603686232032489 14181834 199 17677065528987654574 14817 1 16388474576113111780 15375462 478 18200856418714291457 16945 1 18338529589859234259 1813 80 17024876940319963778 20511035 2 18130512933223503381 20559304 39 18187089472340897857 21524375 3 17488732510396796640 22112679 90 18189909603612433320 2334 1 17907024220161449923 23402539 116 18268407076383535687 23419403 2 17681237059181926134 23526113 38 17630635365113359398 23557571 272 18128262379335345571 23559900 14 18411991277510156086 2748010 2 18125735722957755187 3286 77 18337097960989515907 7364860 26 18201157659204442226 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 407.84 4.92 2.98 1.89 2.9 0 -1.01 0 1.31 0.32 0.65 -1.32 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 804.539 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 241.7 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 15 1 -0.29 12 0.43 13 0.43 14 0.58 15 0.29 16 0.29 17 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 10 11 15 16 17 rings 7 10 11 12 13 14 18 19 rings 19 6 6 0 0 0 0 0 1 1