6228 1 2 3 4 5 6 7 8 9 10 11 12 8 7 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 3 4 5 6 7 8 9 10 11 12 2 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 1.8969 -0.4461 -0.6211 -1.6456 0.8159 -1.1818 -1.1818 0.3428 -2.2316 -1.3969 -2.2315 0.7702 -0.0047 -0.0117 1.431 -0.8315 -0.5832 1.7184 1.7183 1.9465 -0.5996 -1.8962 -0.5997 -1.6845 0 0 0 0 0 0.894 -0.8939 0 0.8939 0 -0.8941 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000185400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.6878 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 139733 1 17906453221007013445 16714656 1 10303819812469390602 20096714 4 9655584010419809031 21015797 1 17688588264770288243 21040471 1 9295300438287106499 29004967 10 18336551641307863227 5460574 1 18410856576862084134 5943 1 17316237741643879693 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 92.05 2.02 1.27 0.58 0.47 0.48 0 -0.47 0 -0.44 0 -0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 158.288 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 62.5 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 6 1 -0.57 12 0.06 2 -0.66 3 0.3 4 0.3 5 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 1 acceptor 5 0 0 0 0 0 0 0 1 1