11439 1 2 3 4 5 6 7 8 9 10 11 12 8 8 7 6 6 6 6 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 7 6 7 12 5 6 8 9 7 10 11 2 2 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 2.2996 -2.2997 -0.0001 0.7616 -0.7615 1.1504 -1.1503 1.1585 1.1621 -1.1584 -1.1619 -0.0001 -0.6044 -0.6043 -0.935 1.261 1.261 -0.1892 -0.1892 1.7496 1.7532 1.7498 1.753 -1.9491 -0.0003 0.0005 -0.0001 0.0014 -0.0014 -0.0002 0.0001 0.896 -0.8896 -0.896 0.8897 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002CAF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.3027 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9295288343648592993 16714656 1 18412268298400097734 20096714 4 18123472944975500773 21040471 1 17978510067757509669 23552423 10 18044667399297187374 29004967 10 18336549403471477555 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 127.34 2.41 1.28 0.58 0 0.4 0 -0.72 0 0 0 0 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 259.104 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 75.9 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 8 1 -0.57 12 0.37 2 -0.57 3 -0.49 4 0.06 5 0.06 6 0.57 7 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 3 donor 5 3 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 5