6629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 3 23 4 5 6 7 8 12 13 14 15 16 17 9 18 10 19 11 20 11 21 22 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 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 2.0297 1.6321 1.387 -0.0938 2.0388 1.7857 -0.8554 -0.7174 -2.2403 -2.1025 -2.8638 1.6953 3.1291 1.8248 2.8759 1.3623 1.4415 -0.4079 -0.1507 -2.834 -2.5888 -3.9424 2.5114 -0.9945 -1.4359 0.2921 0.1516 1.19 0.8249 1.1905 -1.0183 1.0593 -1.1493 -0.1104 0.9425 1.0702 2.251 0.885 1.8171 0.1483 2.1212 -1.8366 1.8694 -2.0585 -0.2119 -1.3478 -0.0818 1.2374 -0.2343 -0.1252 0.8483 -1.6289 0.4103 -0.559 0.5122 -0.4572 0.0784 1.8595 0.8454 0.678 -1.7252 -1.8192 -2.4201 0.7438 -0.9948 0.9257 -0.7984 0.1561 1.643 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000019E500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.7187 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17703502298525024915 12326174 3 16515682260519384864 12423570 1 9212629379018620468 12524768 44 17775009037126855717 12932764 1 18412550911712070201 15310529 11 17894920637233420397 15775835 57 18412553093302346561 16945 1 18268152144062134245 18185500 45 18337388339517794615 20645464 45 17346877853449424651 20653091 64 18260550000387514258 21040471 1 18129672876523011725 21922407 69 17822585991713297765 23235687 12 16660917897966947767 23552423 10 18333452053594019135 2748010 2 18131071575614844677 29004967 10 17022618675994409085 3248919 1 17603864541925806569 369184 2 18343576352583780609 5084963 1 18260552182130654261 7364860 26 18202846539445851846 8030462 33 18410014364050905039 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.64 3.76 1.49 1.12 0.97 0.04 -0.18 -0.14 0.07 0.04 0.26 -0.8 0.03 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 439.714 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 5 4 6 2 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.28 10 -0.15 11 -0.15 18 0.15 19 0.15 2 -0.4 20 0.15 21 0.15 22 0.15 23 0.4 3 0.42 4 -0.14 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 3 3 5 6 hydrophobe 6 4 7 8 9 10 11 rings 11 0 0 0 0 0 0 0 1 1