10971 1 2 3 4 5 6 7 8 9 10 11 12 8 8 7 7 6 6 6 6 1 1 1 1 1 2 3 3 3 4 4 4 5 6 7 5 6 5 9 10 6 11 12 7 8 8 2 2 1 1 1 1 1 1 1 1 3 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 2.6462 -2.6463 2.6312 -2.6312 2.0436 -2.0435 0.6005 -0.6004 2.0892 3.641 -3.641 -2.0893 -1.11 -1.1098 1.1975 1.1974 -0.0438 -0.0438 -0.0438 -0.0438 2.056 1.2971 1.2969 2.056 0.0169 -0.0175 -0.0183 0.0178 0.001 -0.0007 0.0006 0.0001 -0.0315 -0.02 0.0185 0.0311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002ADB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.6317 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 18410864260516170790 14325111 11 18410575088963372930 14390081 3 18411980286298760552 15310529 11 18271805760881716247 19973954 147 18410857659151878560 23552423 10 18334014973377245722 29004967 10 18413390947032482594 3248919 1 18410845564523557283 5460574 1 9223238446197314758 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 142.94 4.83 1.14 0.57 0 0.08 0 0.12 0 0 0 0 0 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 276.002 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.6 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 12 1 -0.57 10 0.37 11 0.37 12 0.37 2 -0.57 3 -0.8 4 -0.8 5 0.74 6 0.74 7 -0.1 8 -0.1 9 0.37 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 acceptor 1 2 acceptor 1 3 donor 1 4 donor 8 0 0 0 0 0 0 0 1 3