71618 1 2 3 4 5 6 7 8 9 53 53 16 8 8 8 6 1 1 1 2 3 3 3 3 4 7 7 7 4 5 6 7 9 8 1 1 1 2 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 -1.9612 -1.8353 0.847 1.3961 0.7829 1.58 -0.8095 -0.6971 1.5196 1.6775 -1.7238 0.1175 -1.3307 0.1034 1.1466 0.0096 0.0168 -1.4168 0.0364 0.0426 0.0779 -0.4345 1.5258 -0.6339 -0.6143 -1.703 -1.409 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000117C200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.9365 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 36.514 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 13601932698117443938 16714656 1 17908149024424500679 21040471 1 18268703922816259069 23552333 60 17387391631750199643 24536 1 18337654378476930647 29004967 10 17977391851747717147 5084963 1 18056190272624263613 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 154.17 2.72 2.2 1.02 0.13 0.24 0.28 -0.21 -0.1 1.42 -0.09 -0.17 -0.04 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 235.736 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 115.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 8 1 -0.19 2 -0.19 3 1.38 4 -0.68 5 -0.65 6 -0.65 7 0.49 9 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 7 1 1 hydrophobe 1 2 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 1 2 7 hydrophobe 4 3 4 5 6 anion 7 0 0 0 0 0 0 0 1 1