190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 9 10 6 9 11 7 9 7 10 8 10 8 14 15 7 8 12 13 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -1.199 -2.0752 0.0337 1.9998 1.8241 -0.1359 -0.7056 1.2359 -2.3386 1.3607 -1.1566 -3.3225 2.0034 2.8322 1.2503 -1.3997 0.6499 1.8594 0.415 -1.976 -0.5421 0.7241 -0.7004 -0.6394 1.6092 -2.4103 -1.0864 2.4831 -2.0528 -2.8082 0 0 -0.0001 0 0 0.0001 0.0001 0 0 0 -0.0002 -0.0001 -0.0001 0.0003 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000BE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.4912 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 41.254 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 16455757476482750348 16945 1 18338799025879213765 18185500 45 18412262865092355894 21040471 1 17618223248714167780 23552423 10 18334299764095011294 241688 4 18121781634109513112 2748010 2 18338514114817805717 29004967 10 18335706078105668913 5084963 1 17769948092261983904 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 180.89 2.77 1.91 0.57 0.71 0.09 0 0.35 0 -0.77 0 0.01 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 399.999 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 15 1 0.03 10 0.47 11 0.27 12 0.15 13 0.15 14 0.4 15 0.4 2 -0.57 3 -0.57 4 -0.62 5 -0.9 6 -0.15 7 0.48 8 0.41 9 0.04 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 8 1 1 donor 1 5 cation 1 5 donor 3 1 2 9 cation 3 2 3 7 cation 3 3 4 10 cation 5 1 2 6 7 9 rings 6 3 4 6 7 8 10 rings 10 0 0 0 0 0 0 0 1 8