6227 1 2 3 4 5 6 7 8 35 8 8 6 6 1 1 1 1 2 2 3 4 4 4 4 5 8 5 5 6 7 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 2.1886 -1.7189 -0.4837 0.5803 -0.5663 0.6496 0.5113 -2.4632 -0.0731 0.5836 -1.2931 0.8553 -0.0727 1.1076 1.7493 -0.0356 0.2286 0.2347 -0.1064 -0.3057 -0.0512 -1.3647 0.3172 0.3927 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000185300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.3707 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 10663830693097032316 16714656 1 18335143046874961948 20096714 4 18410014346776213536 21015797 1 9580758919950271845 21040471 1 18340210704267237172 29004967 10 16081089273012922384 5460574 1 9367345937939780512 5943 1 14950758024808770589 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 97.1 2.47 1.07 0.65 0.93 0.18 -0.01 -0.09 -0.33 -0.13 0.07 0.1 -0.03 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 161.425 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 68.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 6 1 -0.23 2 -0.65 3 -0.57 4 0.29 5 0.66 8 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 5 anion 5 0 0 0 0 0 0 0 1 1