6011936 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 7 6 13 7 4 5 8 6 9 7 10 11 12 1 1 2 1 2 1 2 1 1 1 1 1 3 4 8 5 10 7 2 1 4 3 9 6 11 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -3.6407 3.557 0.0503 -1.2454 1.1975 -2.3946 2.476 0.0629 -1.2705 1.2362 -2.4687 2.4057 -3.532 -0.1948 -0.202 0.3267 -0.3135 -0.363 0.3719 0.3747 1.4141 -1.4001 -1.4463 1.4506 1.4752 -1.1617 0.0001 0.0001 0 -0.0001 -0.0001 0 0 0 -0.0001 -0.0001 0.0001 0 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005BBC2000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.6108 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 11062470 55 18409449189114585069 14325111 11 18410855455833239970 14390081 3 18342173366824702425 29004967 10 15285359500708416184 5460574 1 9223230749647568833 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.32 5.78 0.69 0.59 0.22 0.02 0 -0.12 0 -0.01 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 244.414 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 82.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.53 10 0.15 11 0.15 12 0.06 13 0.45 2 -0.57 3 -0.15 4 -0.15 5 -0.14 6 -0.07 7 0.5 8 0.15 9 0.15 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 1 donor 1 2 acceptor 7 0 0 0 2 2 0 0 1 2