6597 1 2 3 4 5 6 7 8 17 17 8 8 6 6 1 1 1 2 3 3 4 5 5 5 5 6 8 6 6 7 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 1.6399 1.2823 -1.7026 -1.0729 0.625 -0.7718 0.6149 -2.613 1.2497 -1.4806 -0.6378 0.9508 -0.2005 0.1183 -0.5373 -0.4291 0.3651 -0.5767 0.6303 -0.8581 0.4527 -0.0132 1.4931 0.3302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000019C500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.9626 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.282 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 8566883605907674722 139733 1 11099301056348901806 16714656 1 17904203972720400172 20096714 4 18269265932177188920 24536 1 18270951350052446384 29004967 10 18128822932517888290 5943 1 8729905153830922314 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 115.48 2.1 1.52 0.86 0.2 0.23 -0.06 -0.13 0.12 -0.85 -0.18 0.15 -0.02 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 195.531 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 78.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 7 1 -0.29 2 -0.29 3 -0.65 4 -0.57 5 0.64 6 0.66 8 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 3 acceptor 1 4 acceptor 3 3 4 6 anion 6 0 0 0 0 0 0 0 1 1