8892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 20 8 4 5 9 10 6 11 12 7 13 14 8 15 16 17 18 19 1 1 2 1 1 1 1 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 18 19 20 -3.2967 -2.3932 1.6149 0.2555 2.8382 -0.9281 4.1612 -2.2518 1.6604 1.6785 0.215 0.1695 2.7898 2.8086 -0.8961 -0.8789 4.9978 4.2401 4.2603 -4.1595 -0.812 1.2715 -0.4084 0.2939 0.5101 -0.6729 -0.2389 0.0567 -1.0107 -1.1153 0.9254 0.9722 1.1305 1.1936 -1.2882 -1.326 0.4659 -0.9026 -0.8444 -0.3453 -0.0124 -0.0111 -0.0382 0.0223 0.0079 0.0333 -0.0011 -0.0008 -0.9545 0.799 0.9189 -0.8361 0.9106 -0.8488 0.9389 -0.845 0.0317 0.8657 -0.9075 -0.0315 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000022BC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.1252 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 10952052255886214354 12932764 1 17274811459144949918 14325111 11 18410575076400243906 14390081 3 18412823581736766304 190213 19 17530964696216466674 3248919 1 17167871854441960130 5460574 1 9223234048150823146 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 6.71 0.95 0.59 3.13 0.12 0 -0.25 -0.03 -0.47 0 0.07 -0.01 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 272.817 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 25 23 4 26 2 15 5 24 22 13 11 9 21 6 16 17 12 20 10 8 19 3 18 14 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 5 1 -0.65 2 -0.57 20 0.5 6 0.06 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 2 acceptor 1 7 hydrophobe 3 1 2 8 anion 4 3 4 5 6 hydrophobe 8 0 0 0 0 0 0 0 1 1