18635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 6 6 6 3 6 5 4 7 8 5 9 10 11 12 13 14 1 1 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 13 14 -1.9539 2.351 -0.3368 0.7876 2.1519 -2.9998 -0.2623 -0.2629 0.7307 0.74 3.0011 -2.8217 -4.05 -2.8029 -0.7 0.9571 0.1233 -0.9017 -0.2529 0.7741 0.7364 0.7895 -1.5194 -1.5614 -0.9579 1.3726 0.4707 1.377 -0.0012 -0.0053 0.0242 -0.0087 -0.0004 -0.0087 0.9289 -0.8423 -0.9121 0.8652 0.0032 0.8886 -0.0205 -0.899 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000048CB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.5373 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 14325111 11 18410574006652797795 14390081 3 18413105069761876657 20096714 4 18411418457727182482 21040471 1 18338797930820925762 29004967 10 8214147347765320230 5460574 1 9223231845117508355 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 121.46 4.46 1.07 0.62 0.98 0 0 1.19 0.02 0.04 0 0.06 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 198.481 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 84.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 22 15 11 3 20 12 4 19 9 18 10 21 5 7 6 2 16 13 17 14 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.46 11 0.06 2 -0.57 3 0.23 4 0.06 5 0.45 6 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 acceptor 1 6 hydrophobe 6 0 0 0 0 0 0 0 1 2