13567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 -1 4 1 1 1 2 3 5 5 5 5 6 6 6 7 7 8 8 8 4 7 4 4 6 7 9 10 8 11 12 13 14 15 16 17 1 1 1 2 1 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 13 14 15 16 17 -0.8948 -2.1272 -3.1643 -2.1805 1.4935 2.6921 0.1765 4.0048 1.5312 1.5301 2.6402 2.6702 0.1346 0.1247 4.0724 4.1037 4.8497 0.6104 -1.2295 0.7444 0.001 0.4399 -0.5046 -0.323 0.2614 1.0918 1.1095 -1.1632 -1.1446 -0.9495 -0.9551 0.8853 0.9085 -0.4344 0.0056 -0.0067 -0.0084 -0.0039 0.0198 0.0087 0.0098 -0.0248 0.9017 -0.8488 -0.8661 0.8983 -0.8902 0.9053 -0.9217 0.8525 -0.0307 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000034FF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.9275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.293 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18411982451257475408 12932764 1 17313092064672976796 14325111 11 18410575093622376074 14390081 3 18343016683668992344 5460574 1 9295289443566318216 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 142.05 6.27 0.91 0.57 1.77 0.13 0 -0.48 0.06 -0.36 0 0.12 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 252.924 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 93.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 11 20 5 14 23 2 24 4 3 18 22 8 16 21 7 17 6 12 9 15 19 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.27 2 -0.52 3 -0.52 4 1.03 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 8 0 0 0 0 0 0 0 1 1