96917 1 2 3 4 5 6 7 8 9 16 8 7 6 6 6 1 1 1 1 1 2 3 3 4 5 5 6 3 6 4 4 8 5 6 7 9 1 1 2 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 1.6505 -2.0592 0.0006 -0.8371 -0.0305 1.2758 -0.4697 -0.3331 2.051 0.7878 0.0663 1.1622 0.0632 -1.1799 -0.8996 -2.1648 2.1198 -1.6537 0 -0.0002 0.0001 0.0002 0.0002 -0.0002 0.0002 -0.0002 -0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00017A9500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.6093 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9294701204444674339 16714656 1 18337398248313405604 20096714 4 18339361967242603048 21015797 1 9222069656868393066 21040471 1 18338516464270456992 29004967 10 18261119555836989673 5943 1 13282496764619860986 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 116.48 2.1 1.3 0.6 0.37 0.13 0 -0.32 0 -0.29 0 -0.06 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 223.709 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 72.6 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 9 1 -0.09 2 -0.57 3 -0.44 4 0.62 5 -0.14 6 -0.05 7 0.15 8 0.37 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 3 1 2 acceptor 1 3 donor 5 1 3 4 5 6 rings 6 0 0 0 0 0 0 0 1 2