67498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 5 5 6 6 7 8 8 9 2 7 4 4 5 7 6 8 10 9 11 12 9 13 14 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -2.3328 -1.5751 -0.229 -0.285 0.9036 0.896 -1.5203 2.072 2.0706 0.9173 0.9168 -2.0136 3.0362 3.0328 0.0414 -1.1217 0.6987 -0.7404 1.5004 -1.503 1.1306 0.7127 -0.7186 2.581 -2.5847 2.0915 1.2204 -1.2299 0.0001 0.0001 0 0 0 -0.0001 -0.0001 0.0001 0 0 -0.0002 -0.0001 0.0001 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000107AA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.7161 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.35 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16945 1 18410856551070992964 18185500 45 18338515231604326042 21040471 1 18266460004204180448 23402655 69 18195790900733207949 23552423 10 18333454244074799870 241688 4 17906175049102551984 2748010 2 18410856581172654996 29004967 10 18334581221907560208 5084963 1 18272654583874144624 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 174.37 2.76 1.63 0.6 0.25 0 0 0 0 -0.21 0 -0.04 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 382.324 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 95.5 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 13 1 -0.02 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.41 4 0.29 5 -0.15 6 -0.15 7 -0.01 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 5 1 2 3 4 7 rings 6 3 4 5 6 8 9 rings 9 0 0 0 0 0 0 0 1 1