296 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 7 6 13 6 7 5 6 7 8 9 10 11 12 1 1 2 2 1 1 1 1 1 1 1 1 4 5 6 7 8 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -2.1615 -1.1766 2.3946 0.1982 0.4538 -1.0881 1.3795 0.0825 -0.3511 0.5209 1.3919 1.2871 -2.9918 0.5535 -1.4331 -0.3626 0.4046 1.6556 -0.2737 -0.5442 0.6867 2.388 1.4102 2.1398 -1.4407 0.1088 0.1199 -0.3607 -0.2584 0.454 -0.3827 0.0215 0.4064 1.5076 -0.2615 -1.4488 -0.0905 1.0447 -0.1542 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000012800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.5179 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.755 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9151174268148556480 16714656 1 18338519616718410524 18185500 45 18408038515817552250 20096714 4 18335421321905955665 21040471 1 18268986492814256585 23552423 10 18263640847568558655 24536 1 18120918758068351555 29004967 10 18041005028885408768 5943 1 8914146421925786664 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 126.45 2.49 1.39 0.68 0.24 0.34 0.03 -0.43 -0.11 -0.06 -0.21 0.05 0.01 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 235.961 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 78.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 3 8 6 5 4 2 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 8 1 -0.65 12 0.06 13 0.5 2 -0.57 3 -0.57 4 0.12 6 0.66 7 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 anion 1 5 hydrophobe 3 1 2 6 anion 7 1 0 1 0 0 0 0 1 3