10393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 5 19 10 20 4 5 11 12 6 7 13 14 8 15 9 16 10 17 10 18 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 -2.8554 3.4023 -2.0414 -0.6028 -2.9646 0.1844 -0.044 1.5304 1.302 2.0891 -2.3357 -2.1845 -4.0044 -2.6977 -0.2397 -0.6451 2.1327 1.7316 -3.4568 3.7929 -1.0795 -0.3417 0.5562 0.3189 0.2848 1.3583 -0.9428 1.1361 -1.1649 -0.1255 -0.0862 1.5883 0.4858 0.9113 2.3452 -1.7617 1.9541 -2.1498 -1.212 0.4849 0.8205 0.4226 -0.7567 -0.4447 0.4351 0.0508 -0.6491 0.3418 -0.3579 0.1375 -1.5969 -1.1001 0.1587 1.2926 0.2161 -1.0355 0.7278 -0.5191 1.573 0.7549 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000289900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.2679 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 10219947 1 18201717340650613588 10857977 72 18335134302089419185 11769659 78 16805591534981340490 12032990 46 18341336595974691350 12932764 1 15791723096864853397 14128692 85 13768220418741297257 14390081 3 11312058734019403587 15775835 57 16128378142878897811 16945 1 18201994421981366516 20201158 50 18335983090917489387 21040471 1 18200020893156882812 23235685 24 18201994426334316932 23402655 69 17983836914596803965 29004967 10 18411700950220817129 5084963 1 18187081780017605773 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 4.4 1.32 0.83 0.66 0.05 0.02 -0.51 -1.17 -0.15 -0.01 0.32 -0.06 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 396.942 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 112.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 5 4 3 2 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.68 10 0.08 15 0.15 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.53 20 0.45 3 0.14 4 -0.14 5 0.28 6 -0.15 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 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 1 donor 1 2 donor 6 4 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 2