31335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 17 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 7 7 9 9 9 10 10 10 6 5 8 11 7 11 8 11 8 9 10 12 13 14 15 16 17 1 1 2 2 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 -3.1353 1.9773 -0.7126 -1.0899 0.7567 -1.2784 1.0228 -0.4183 1.7401 1.7408 -0.6033 1.194 2.7479 1.8314 1.8321 2.7485 1.1952 -0.1927 2.0363 -2.3043 2.2871 0.8394 -0.041 -0.5852 -1.1155 -1.0436 -1.0442 1.1636 -0.7367 -0.6193 -2.1352 -2.1357 -0.6198 -0.7377 -0.0002 -0.0006 -0.0004 0.0001 0.0005 0.0003 0.0001 0.0003 -1.2665 1.2662 0.0002 -2.1664 -1.3308 -1.2966 1.2957 1.3301 2.1664 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A6700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.2462 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18265061223602947533 12423570 1 17242153854907789685 12524768 44 18341338889149441863 13380535 76 18196932381899905599 161256 15 18411710876006510229 16945 1 18410573972382795170 21040471 1 18266459991266498561 23211744 25 18118711866501298204 241688 4 17837782118545651794 2748010 2 18409732880668986429 4369600 1 18051142393076052814 5084963 1 17916589726193622955 68250623 7 18121212345101062210 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 212.49 3.27 2.32 0.91 2.12 0.62 0 0.31 0 -0.52 0 -0.5 -0.36 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 411.275 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 135.1 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 0.01 11 0.69 2 -0.06 3 -0.57 4 -0.57 5 -0.3 6 -0.13 7 0.36 8 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 4 acceptor 3 7 9 10 hydrophobe 5 5 6 7 8 11 rings 11 0 0 0 0 0 0 0 1 1