119380 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 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 12 12 12 3 8 4 7 9 11 5 8 13 6 14 15 7 16 17 18 19 10 20 21 22 11 23 12 24 25 26 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 2 5 8 13 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 1.2555 -1.7493 2.5831 -0.9912 -1.6148 -2.7584 -3.0814 0.4963 -1.8048 1.2716 2.5678 3.8256 -1.1383 -2.0153 -0.9176 -2.42 -3.6175 -3.6156 -3.6949 -0.8025 -2.2888 -2.3625 0.9617 4.5255 4.3023 3.6523 1.1566 -0.8624 0.9197 0.2441 1.5231 1.039 -0.334 0.1496 -2.0558 -0.7588 -0.2297 -0.7915 0.259 2.1423 2.1386 0.9611 1.7158 -0.9487 -0.2422 -2.4511 -1.8651 -2.8489 -1.6665 -0.9929 -0.0951 -1.7325 -0.7626 0.0666 -0.4276 -0.5502 0.0355 0.9163 0.3617 -0.275 -0.7679 0.3783 0.2534 0.7715 -1.6393 -0.7766 0.6142 1.957 0.8878 1.0926 -0.5437 -0.9623 -1.7325 -0.2577 0.8747 -0.046 1.4691 1.3036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001D25400000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.1064 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12251169 10 18411980247849471448 12382932 28 18342175527214091576 12932764 1 18259985976739826220 13024252 1 15791730776651266413 14144814 61 18409168796532871648 14325111 11 18407761438977036420 14965852 173 18411978070470078234 15669948 3 18272092763418092039 15775835 57 18411428318597775265 16945 1 18413109437506155541 19422 9 18260275156618755994 200 152 18339065060828336279 20361792 2 17240758476120958702 20645464 45 17489306365018734095 20871998 184 18059861722338105879 21061003 4 15791740684681993037 22445834 79 18261671489136279114 23402539 116 17988348313778541533 23463225 33 18334012748853231226 23552423 10 17975699707753032429 2748010 2 17760650265402444741 3248919 1 18059856164328301060 369184 2 17894631461317031385 75552 356 18343299262420500131 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 231.12 5.54 1.59 0.89 2.94 0.39 -0.04 0.39 -1.53 -0.93 0.25 -0.01 -0.01 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 478.081 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 136.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 6 2 4 1 7 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.02 10 -0.15 11 0.11 12 0.18 2 -0.81 23 0.15 3 -0.41 4 0.45 7 0.27 8 -0.04 9 0.27 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 4 1 2 cation 1 3 acceptor 5 1 3 8 10 11 rings 5 2 4 5 6 7 rings 12 1 1 0 0 0 0 0 1 1