3013853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 9 4 5 14 3 4 6 5 7 10 11 8 12 9 13 9 15 16 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -2.3307 -0.2397 -0.2397 -1.5442 -1.5442 0.8908 0.891 2.0583 2.0584 -1.999 -1.999 0.9066 0.9069 -3.3411 3.0249 3.025 0 0.7128 -0.7128 1.1347 -1.1348 1.5193 -1.5192 0.721 -0.7209 2.1158 -2.116 2.5993 -2.5993 0 1.2252 -1.2251 0.0001 0 -0.0001 -0.0003 0.0003 0.0001 -0.0002 0.0001 0 -0.0004 0.0005 0.0001 -0.0002 0.0002 0.0002 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DFCDD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.3246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16945 1 18410575084684177927 18185500 45 18338796715144617018 21040471 1 18194683889416805476 23402655 69 18267848507682353077 23552423 10 18333453157411157206 241688 4 17977668610802597968 2748010 2 18410855473055261868 29004967 10 18334862709726935762 5084963 1 18272654592432450194 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 180.23 2.78 1.66 0.61 0.14 0 0 0 0 -0.19 0 -0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 399.585 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97.8 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 14 1 0.03 10 0.15 11 0.15 12 0.15 13 0.15 14 0.27 15 0.15 16 0.15 4 -0.3 5 -0.3 6 -0.15 7 -0.15 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 4 1 1 cation 1 1 donor 5 1 2 3 4 5 rings 6 2 3 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 1