3014186 1 2 3 4 5 6 7 8 9 10 11 12 8 8 7 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 3 4 5 10 11 12 5 6 7 8 9 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -1.1762 2.355 -2.3576 -0.039 1.2178 -0.0502 -0.0526 1.2537 1.261 2.3173 -2.8498 -2.8442 0.5135 -0.3464 -0.3342 -0.3409 0.508 -0.9945 -0.9813 1.1669 1.1433 -0.8753 0.0348 0.0215 0.0041 0.0054 0.0013 -0.0068 -0.0041 0.8749 -0.8979 0.8696 -0.8946 0.8205 -0.8108 0.8227 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DFE2A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.3729 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9295289438907509956 20096714 4 18410293652826133672 29004967 10 15052020077846600590 5460574 1 9223234048303745472 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 86.18 3.1 0.73 0.56 0.37 0.03 0 -0.38 -0.01 -0.05 0 -0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 142.501 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 59.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 9 7 5 6 8 4 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.18 10 0.4 11 0.36 12 0.36 2 -0.68 3 -0.82 4 0.28 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 acceptor 1 2 donor 5 0 0 0 0 0 0 0 1 1