16249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 8 5 9 5 10 9 10 6 7 11 12 13 14 15 16 9 10 17 18 1 1 1 1 2 2 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 -0.4736 -0.474 1.4842 1.4829 -1.1874 -2.4374 -1.5987 1.4978 0.8535 0.8529 -3.0484 -3.0484 -2.1565 -2.1828 -0.7253 -2.1829 1.5558 2.5136 1.2093 -1.2087 2.3215 -2.3225 0.0003 0.0005 0.0001 -0.0004 1.2745 -1.2748 0.8933 -0.8923 0.0008 0.893 -0.0001 -0.8928 -0.0004 -0.0006 0.2974 0.2982 0.1643 0.164 -0.0151 0.8644 -1.4889 -0.3932 0.0544 0.0545 0.6926 0.6931 1.9243 -1.7363 -2.1485 -1.736 -1.4854 0.0195 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003F7900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.3869 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100427 49 18196084452540145704 12423570 1 11781141193459763773 13024252 1 14350526286290010572 137420 1 12527186985525566178 16945 1 18410576184238003749 18185500 45 18269271253372526286 20711978 78 18410014321127690143 21040471 1 17906462373687868272 241688 4 17907009582575301778 2748010 2 18049167957797172174 29004967 10 18336270024496927043 5084963 1 18054212508492339308 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 182.32 2.5 2.05 0.95 0.95 0 -0.31 0 0.17 -1.56 0.28 0.57 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 369.538 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 106.3 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 8 1 -0.43 10 0.66 2 -0.43 3 -0.57 4 -0.57 5 0.56 8 0.12 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 1 8 anion 3 5 6 7 hydrophobe 6 1 2 5 8 9 10 rings 10 0 0 0 0 0 0 0 1 1