6919 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 6 6 6 6 6 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 4 7 8 12 8 5 8 6 9 7 10 11 1 1 1 1 2 2 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -0.6982 2.0804 2.1144 0.0211 -0.8157 -2.1339 -2.0087 1.4406 -0.5221 -3.0595 -2.717 3.0558 1.0999 -1.1671 1.1056 -0.0529 -1.1446 -0.6295 0.7402 0.0483 -2.1848 -1.1867 1.5558 -1.0617 0.0002 0.0004 -0.0001 -0.0001 -0.0002 0 0.0001 -0.0003 -0.0005 0 0.0002 0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001B0700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.354 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.433 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18338800138296810140 14390081 3 18271805778098820536 20096714 4 18409730621078247808 21040471 1 18410856563982249121 23552423 10 18261112971626036758 24536 1 18337939151904134898 29004967 10 18189059852991237875 369184 2 18410852170352037683 5084963 1 18271521996697979851 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.03 3.08 1.27 0.58 0.57 0.04 0 -0.06 0 0.08 0 -0.05 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 307.851 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 84.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.28 10 0.15 11 0.15 12 0.5 2 -0.65 3 -0.57 4 0.05 5 -0.15 6 -0.15 7 -0.01 8 0.81 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 8 anion 5 1 4 5 6 7 rings 8 0 0 0 0 0 0 0 1 1