12512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 6 3 4 5 8 9 10 11 12 13 14 15 16 7 17 18 19 20 21 1 1 1 1 1 1 1 1 1 1 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 13 14 15 16 17 18 19 20 21 0.4494 -0.8529 -0.999 -1.87 -1.0052 1.4614 2.8162 -0.6273 -2.0516 -0.4685 -1.7358 -1.7319 -2.8994 -0.4726 -2.0583 -0.6383 1.4262 1.4248 3.6236 2.9267 2.9267 -0.6036 -0.0176 0.8436 -1.1567 0.8286 0.3906 -0.2848 0.3204 1.097 1.7992 -1.8043 -1.7938 -0.7842 1.784 1.0812 0.2941 1.0186 1.0177 0.4531 -0.9286 -0.9271 -0.0006 0 -1.2537 -0.0091 1.2631 0.0005 -0.0001 -2.1421 -1.4268 -1.1851 0.865 -0.8903 -0.0092 1.2093 1.4336 2.1468 -0.8933 0.8948 0.0005 0.8789 -0.8802 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000030E000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.0714 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18040711485050667615 21040471 1 17534882122606835196 24536 1 18131628950626700218 29004967 10 17489308645604306698 5084963 1 18334857242560641354 5460574 1 9223237347139387106 5943 1 14905630155174557633 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 3.05 1.08 1.07 2.54 0.08 -0.01 0.65 0 -0.49 0.01 -0.47 -0.39 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 246.453 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92 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 3 1 -0.56 2 0.28 6 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 4 2 3 4 5 hydrophobe 7 0 0 0 0 0 0 0 1 1