5274263 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 6 6 7 8 13 5 8 7 8 5 11 12 6 7 9 10 1 1 2 1 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 2.2899 -0.0254 1.2469 -2.4051 -1.1512 -1.1587 0.082 1.1215 -2.0706 0.1767 -2.9542 -2.9538 3.0055 -1.0719 -1.0513 0.9952 -0.9667 -0.3078 1.0722 1.6759 -0.3456 1.656 2.7566 -0.7996 -0.7997 -0.4127 -0.0003 0.0002 0 -0.0002 0.0001 0.0001 -0.0002 0.0003 0 -0.0004 0.8386 -0.8393 -0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00507A9700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.5634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.433 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18050573941153532532 18185500 45 18410293614002486543 21040471 1 17041481085811109281 23552423 10 18116160965329013462 29004967 10 18191025797040698329 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 143.82 2.46 1.61 0.57 0.01 0.44 0 -1.05 0 -0.02 0 -0.02 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 297.024 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 80.8 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 13 1 -0.53 10 0.15 11 0.4 12 0.4 13 0.45 2 -0.62 3 -0.62 4 -0.9 5 0.41 6 -0.15 7 0.16 8 0.7 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 4 donor 3 2 3 8 cation 3 2 4 5 cation 6 2 3 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 9