21059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 6 7 7 7 8 9 9 10 5 10 6 18 8 5 7 11 12 6 8 13 14 15 9 10 16 17 1 1 1 1 2 1 1 1 1 2 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 0.4839 0.1843 -2.4306 2.2592 0.8023 -0.1242 3.0259 -1.5421 -1.8374 -0.8213 2.4238 2.6777 4.091 2.6708 2.9261 -2.8549 -0.9281 1.1454 -1.5496 2.1137 1.2185 0.055 -0.1975 0.7745 0.1736 0.3832 -1.0603 -1.9112 0.9473 -0.7733 0.3276 1.0207 -0.7343 -1.3896 -2.9857 2.2305 0.1896 0.208 -0.2165 0.4986 0.2652 0.1361 -0.8053 -0.0917 -0.1631 -0.0207 1.1124 1.0845 -0.6044 -1.4018 -1.41 -0.3277 -0.0569 0.262 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000524300000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.5682 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18337098068711897239 12423570 1 7976418494297483995 12716758 59 18412547604587167838 12897270 3 18341335517853244188 14128692 85 18124039184952881812 15310529 11 16949995920116040384 161256 15 17834400398677537049 16714656 1 18410858763100495694 16945 1 18338228396508644403 18185500 45 18336537265904519891 20645464 45 17988065794813470186 21040471 1 18338790122290651003 22802520 49 18129962078235688878 23235685 24 18339075995414203381 23552423 10 17828480602419805870 23559900 14 18343866590158880006 241688 4 17977381969022629659 2748010 2 17689427608949632175 29004967 10 16343706555881351898 5084963 1 18059012929083173363 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 188.19 3.41 1.84 0.71 1.76 0.06 -0.04 0.2 -0.67 -0.78 0.06 0.27 -0.01 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 384.111 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 108.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 1 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.15 10 -0.07 16 0.15 17 0.15 18 0.45 2 -0.53 3 -0.57 4 0.14 5 -0.06 6 0.09 8 0.54 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 donor 1 3 acceptor 1 7 hydrophobe 6 1 5 6 8 9 10 rings 10 0 0 0 0 0 0 0 1 9