6946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -1 3 1 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 3 3 5 6 15 16 6 7 8 9 11 10 12 10 13 14 1 2 1 1 1 1 1 2 2 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 2.2443 2.3689 1.7026 0.3567 0.2818 -0.371 -0.4592 -1.7649 -1.8532 -2.5061 0.0108 -2.2869 -2.4308 -3.5914 -0.1469 1.3651 1.4548 -0.7368 0.3247 -2.2004 0.2439 -0.9887 1.4256 -1.0397 1.3747 0.142 2.4058 -1.9932 2.2945 0.1025 -3.0782 -2.2193 -0.0004 0.0003 -0.0001 -0.0002 0.0002 0.0001 0.0002 -0.0001 0 -0.0001 0.0003 -0.0002 0 -0.0003 0 0.001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001B2200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.9896 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.528 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18410009910143542693 14325111 11 18410575089016341313 16945 1 18266459810888337191 18185500 45 17833270105024457878 21040471 1 18338516447016754272 23552423 10 18334014986304267718 241688 4 17042042365016724731 2748010 2 18410294747916024861 369184 2 18341893017224245337 5084963 1 18201999906427711169 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 184.09 3.13 1.89 0.58 0.59 0.37 0 -0.53 0 0.13 0 -0.07 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 387.174 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.52 10 -0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.4 16 0.4 2 -0.52 3 0.91 4 -0.9 5 0.13 6 0.1 7 -0.15 8 -0.15 9 -0.15 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 6 1 1 acceptor 1 1 anion 1 2 acceptor 1 4 cation 1 4 donor 6 5 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 1