936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 9 8 6 9 8 14 15 5 6 8 7 10 11 9 12 13 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.394 1.7614 -2.4052 -0.2969 0.4261 0.4117 1.8161 -1.7494 2.4302 -0.072 -0.0488 2.4005 3.5119 -1.9562 -3.4202 1.1116 -1.2284 -1.1814 0.0397 1.2273 -1.151 1.1886 0.0472 -0.0535 2.193 -2.1309 2.1016 -0.1381 -2.0884 -1.2053 -0.0088 -0.0034 0.0027 0.0024 0.0039 -0.0013 0.0018 0.0045 -0.0018 0.007 -0.0033 0.0029 -0.0035 0.0084 -0.0028 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003A800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.5858 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 10857977 72 18339068380415939466 12897270 3 18337950207302948751 14325111 11 18410574024022655488 16945 1 18266740186269114976 18185500 45 18340205185202580826 19973954 147 18410014346786892941 21040471 1 18266459982840094272 23402655 69 18268696243895068149 23552423 10 18333453135857147454 2748010 2 18411136943737018228 29004967 10 18409169896102515288 5084963 1 18271529809138022232 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 169.38 3.44 1.47 0.59 0.91 0.02 0 0.03 0 -0.08 0 -0.04 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 353.863 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 95.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.57 10 0.15 11 0.15 12 0.15 13 0.15 14 0.37 15 0.37 2 -0.62 3 -0.8 4 0.09 5 -0.15 6 0.16 7 -0.15 8 0.54 9 0.16 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 4 1 1 acceptor 1 2 acceptor 1 3 donor 6 2 4 5 6 7 9 rings 9 0 0 0 0 0 0 0 1 2