903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 16 16 16 13 30 15 8 10 22 9 15 25 6 7 10 9 17 18 8 11 12 19 20 21 13 23 14 24 14 26 16 27 28 29 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 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 24 25 26 27 28 29 30 -1.3324 3.7554 -2.1073 2.3369 -0.1348 1.2283 -0.8711 -2.1048 2.3456 -0.9209 -0.6057 -3.0904 -1.582 -2.8045 3.0461 2.8414 1.3881 1.3231 2.2286 3.3183 -0.744 -2.8742 0.3417 -4.0424 1.7658 -3.5532 3.6943 1.9284 2.76 -0.4397 -3.2131 -0.7673 2.1045 0.3601 1.6201 1.763 0.4101 0.7418 1.6393 2.644 -0.9399 -0.2127 -1.9055 -1.5454 -0.7406 -1.9585 1.0159 2.7405 2.4027 1.7894 3.7077 2.6297 -1.2257 0.0668 0.2647 -2.3073 -2.6331 -2.4725 -1.6829 -3.2868 0.6063 0.7211 -0.4805 -0.742 0.415 0.9647 0.2799 -0.2842 -0.0843 -0.0612 0.5842 -0.5601 0.3138 -0.2496 -0.2813 -1.1419 1.7526 1.4551 -0.8613 0.3968 -0.1406 -0.8771 1.0319 -0.9986 -1.5768 -0.4538 -1.0265 -0.8302 -2.1971 0.9855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000038700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.4026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18057013940421027879 12553582 1 18339935912349225428 12592029 89 17831589678006934193 1420 336 18123195601989716790 16945 1 18337676316990705768 19591789 44 18338520725495329649 20201158 50 18342457053988995918 20645476 183 17679607561459083158 21501502 16 18412830217456243128 22721475 48 18341618165050097392 22802520 49 18339641256128498009 23184049 29 18409727387337139130 2334 1 18122345941193627842 23559900 14 18339633538600417832 2748010 2 18051408771000098705 576247 118 17029410539776562235 598444 67 18410582751580616015 7364860 26 17257654946383911513 81228 2 18411145718339587792 8809292 202 18411703162445466246 9709674 26 18341613703011723630 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 307.57 5.25 3.18 0.91 3.12 0.41 0.01 2.11 0.87 -0.7 -0.18 0.28 0.13 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 656.051 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 25 14 1 28 16 29 22 31 24 27 13 30 18 3 33 4 32 21 10 9 26 7 19 23 20 8 15 17 5 6 12 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.53 10 -0.3 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.57 16 0.06 2 -0.57 21 0.15 22 0.27 23 0.15 24 0.15 25 0.37 26 0.15 3 0.03 30 0.45 4 -0.73 5 -0.18 6 0.18 8 -0.15 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 3 5 7 8 10 rings 6 7 8 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 16