3712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 8 20 5 6 13 4 5 7 6 8 9 12 10 14 15 16 11 17 11 18 19 1 1 1 1 1 1 1 2 2 1 2 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 3.0613 0.0965 -0.0034 1.3526 -0.7707 1.3818 -0.6538 2.5258 -2.1613 -2.0443 -2.7845 2.2002 -0.1771 -0.0919 3.3158 2.2741 -2.7385 -2.5513 -3.8636 2.3917 -1.1194 1.9757 -0.2419 0.1756 0.9065 1.544 -1.4905 -0.6936 0.8685 -1.5438 -0.3812 2.2503 2.9396 -2.4066 -0.156 -1.5802 1.7729 -2.504 -0.4456 -1.679 -0.7734 -0.0737 0.1484 0.2561 -0.0583 0.1157 0.2069 0.4792 -0.21 0.0572 -0.148 0.1328 -0.2058 0.3648 1.0139 1.07 -0.3698 0.1012 -0.262 -1.2031 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E8000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.5189 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.537 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18261663775643807181 12032990 46 18409735066754826395 12423570 1 11569611124816407553 12524768 44 18265610068709629995 14128692 85 18408890654508895932 14911166 2 18336820897276456365 161256 15 18264770037415094717 16945 1 18336256834710266265 17990270 104 18267019638284593746 19973954 147 18265331883851954401 20201158 50 18342173345513506710 20645477 70 18122334946758403927 21040471 1 18264201594472879897 21501502 16 18338516472807676565 23552423 10 18115587187367049198 23559900 14 18268988679928971958 241688 4 18408037411979432393 2748010 2 18336538425746117349 369184 2 15554439691360548683 5084963 1 18272083920359939331 7364860 26 18198624539170233336 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 215.52 3.89 1.85 0.68 0.64 0.28 -0.02 -1.3 -0.38 0.06 -0.03 0.17 -0.08 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 470.586 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 118.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 -0.68 10 -0.15 11 -0.15 12 0.15 13 0.27 14 0.15 17 0.15 18 0.15 19 0.15 2 0.03 20 0.4 4 -0.18 5 -0.15 6 -0.3 7 -0.15 8 0.46 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 5 2 3 4 5 6 rings 6 3 5 7 9 10 11 rings 11 0 0 0 0 0 0 0 1 1