4093 1 2 3 4 5 6 7 8 9 10 11 12 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 6 6 5 12 5 4 5 6 7 8 9 10 11 1 1 2 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 1.1686 1.5492 -0.707 -1.5443 0.7748 -1.2413 -1.337 -2.6153 -1.3378 -2.318 -0.6367 2.1458 -1.2836 0.9562 0.1092 -1.1324 0.0117 1.3389 -1.7356 -0.903 -1.7362 1.4776 2.2397 -1.3704 -0.0009 0.0006 -0.0002 0.0007 0.0004 -0.0006 0.8907 0.0011 -0.8891 -0.0008 -0.001 -0.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FFD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.1866 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.281 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9294752877465244355 16714656 1 17979081805382778324 20096714 4 18266179418117011961 21015797 1 9295299338817592293 21040471 1 18194401095737597797 24536 1 18338783542400733921 29004967 10 18118128206305415323 5943 1 11404118201171355977 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 111.74 1.98 1.49 0.58 0.14 0.01 0 0.06 0 -0.26 0 -0.05 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 207.721 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 70.7 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 9 1 -0.65 10 0.15 11 0.15 12 0.5 2 -0.57 3 -0.12 4 0.14 5 0.71 6 -0.3 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 3 1 1 acceptor 1 2 acceptor 3 1 2 5 anion 6 0 0 0 0 0 0 0 1 1