3806114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 8 8 6 6 6 6 1 1 1 1 3 -1 4 -1 1 1 2 2 3 4 5 6 7 7 7 8 8 7 13 8 14 9 10 9 10 8 9 11 10 12 1 1 1 1 1 1 2 2 1 1 1 1 1 7 1 8 9 11 3 1 8 2 7 10 12 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.9462 0.9458 -1.2117 1.2113 -2.5893 2.5898 -0.75 0.75 -1.5912 1.5914 -1.1895 1.1977 -1.9001 0.522 1.5514 -1.552 -1.481 1.4812 0.3258 -0.325 0.1389 -0.1394 -0.3899 0.39 -0.3065 0.3103 1.7091 -1.8575 0.939 0.9389 -0.8347 -0.8339 -0.6295 -0.6298 0.8507 0.8507 -0.3258 -0.3256 1.7528 1.7467 1.0437 1.7591 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003A13A200000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.898 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.893 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 8268304793518243224 18185500 45 18410003330032047098 20653085 51 17894920662634089172 23211744 25 17832978721684776435 23235685 24 15719109171222714294 23552423 10 18411133683872905103 29004967 10 17676763180374796642 5084963 1 16516547640425980280 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 170.58 2.86 1.4 1.09 0 0 -0.12 0 0.97 0 -0.06 0 0 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 333.891 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 101.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 17 14 20 16 26 23 19 1 7 2 18 21 15 9 13 11 22 24 12 10 3 25 4 8 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 10 0.91 13 0.4 14 0.4 2 -0.68 3 -0.9 4 -0.9 5 -0.9 6 -0.9 7 0.17 8 0.17 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 5 9 anion 3 4 6 10 anion 10 2 0 2 0 0 0 0 1 1