66460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 5 5 5 6 6 6 7 7 7 8 8 8 4 5 6 4 7 8 4 21 9 10 11 12 13 14 15 16 17 18 19 20 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -1.2028 1.1951 -0.0065 -0.0119 -1.2992 -2.4843 2.4098 1.3999 -2.2374 -1.2728 -0.4888 -2.3662 -3.2023 -2.9023 3.1054 2.9137 2.1816 1.4549 0.5937 2.3342 0.954 0.1864 0.1646 -1.8619 -0.5495 1.4833 -0.3987 -0.4164 1.3922 1.566 2.2903 1.6302 -1.0645 0.3776 -0.9722 0.3693 -1.0459 -1.0186 2.2525 1.5572 1.341 -2.2085 0.0412 -0.037 -0.073 -0.0238 0.7068 -0.3437 0.5306 -0.8009 1.2671 -0.0315 1.4281 -1.2051 -0.6296 0.4895 0.8453 -0.2097 1.4165 -0.127 -1.523 -1.3708 -0.1373 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001039C00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.1634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 18341050701181110449 20096714 4 18262244420730670756 21040471 1 18412549842032903534 23552423 10 18338805502626774655 24536 1 18337402568696947441 29004967 10 15864074234995939512 5084963 1 18260543420260200912 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 149.69 3.03 1.61 0.8 0.11 0.01 0 -0.01 -0.08 0.01 0.02 -0.08 0.21 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 269.1 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 1 2 4 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.79 2 -0.79 21 0.4 3 -0.85 4 0.55 5 0.37 6 0.37 7 0.37 8 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 3 donor 4 1 2 3 4 cation 8 0 0 0 0 0 0 0 1 1