1182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 19 8 5 17 18 5 6 7 9 8 10 11 12 13 14 15 16 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 4 8 10 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1.5439 1.7283 0.2734 -1.3813 0.047 -1.7195 -1.6707 1.1789 -2.0821 0.1622 -1.6015 -1.0761 -2.7583 -1.0715 -2.7259 -1.4563 -0.4473 1.1601 2.2767 1.466 -0.389 -1.769 -0.027 -0.3302 -0.6366 1.4778 0.2081 -0.4714 0.1006 -1.7246 -0.23 -0.4208 1.9998 1.6664 1.9208 -2.1759 -1.9359 1.8111 0.2477 -1.0383 0.8714 0.2246 0.739 -1.1406 0.2194 -0.1232 0.9462 1.7421 -1.1315 -1.9276 -1.4129 -0.5336 -0.0065 1.1976 1.4664 1.3464 -0.3057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000049E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.6968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 17773308152546740957 137420 1 15601679443880456082 18185500 45 18049710837384302099 20096714 4 18337677399491314993 21040471 1 18113908173066276280 23552449 1 17615688874443591384 24536 1 18116725190602683780 29004967 10 12247683815420902766 5084963 1 17022620896466140539 5943 1 13524634801712971243 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 2.37 1.52 1.04 0.15 0.14 0.14 0.48 0.59 0.03 -0.28 0.02 -0.33 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 272.212 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 4 6 3 2 8 5 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 8 1 -0.65 17 0.36 18 0.36 19 0.5 2 -0.57 3 -0.99 5 0.33 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 8 anion 3 4 6 7 hydrophobe 8 1 0 1 0 0 0 0 1 1