12752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 2 10 11 12 3 4 5 8 6 9 7 13 7 14 15 1 1 1 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 2.793 0.9294 0.232 0.2319 -1.1629 -1.1631 -1.8603 0.7513 0.751 3.3089 3.3084 3.2952 -1.7062 -1.7066 -2.9464 -0.0001 0.0002 -1.2079 1.2082 -1.2081 1.208 -0.0002 -2.1636 2.164 1.2078 -1.2051 -0.0034 -2.1485 2.1483 -0.0003 -0.0003 0.0003 0.0002 0.0001 -0.0001 0 -0.0002 -0.0001 -0.0002 0.6938 0.6993 -1.3979 -0.0003 -0.0003 -0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000031D000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.0026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18340476880834092904 16714656 1 18410577288223940414 18185500 45 18334855064843488658 20645464 45 17917137369410959850 21040471 1 18266741277196115392 23235685 24 18339358569786516765 23552423 10 18260269642376775926 29004967 10 17845940727210711568 369184 2 18411975862893577554 5084963 1 18343302552655586208 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 162.27 3.37 1.43 0.69 2.13 0 0 0 0 -0.38 0 0.19 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 314.464 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 101.5 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 0.82 10 -0.2 11 -0.2 12 -0.2 13 0.15 14 0.15 15 0.15 2 -0.22 3 -0.15 4 -0.15 5 -0.15 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 1 6 2 3 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 1