439196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 7 17 8 18 5 15 6 16 6 7 9 8 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 7 6 9 2 1 6 4 8 5 10 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.0989 -3.0235 1.5891 -1.1874 0.815 -0.5328 1.6777 -1.437 0.6156 -0.3677 2.6282 1.1842 -0.9686 -1.667 2.3951 -1.3576 2.7269 -3.4265 1.6002 0.9305 -1.4997 -1.5582 -0.5387 -0.2988 0.7154 0.6491 -0.9905 0.076 0.4318 1.4192 1.626 0.2261 -1.6747 -1.9131 0.5771 -0.3486 -0.8168 -0.2524 -0.2071 -0.3483 0.5086 -0.201 0.7185 0.5986 1.4887 -1.2166 1.1836 1.3947 0.7405 1.582 0.308 0.5409 -1.4147 -0.2517 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B39C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.8332 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.306 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 17677065550741994169 14390081 3 18342172306157820777 20096714 4 18411418401533885688 20653085 51 18044676414512721548 21040471 1 18342733031164864217 23552423 10 18410288112255271719 24536 1 18336814381558009858 5084963 1 18129094516221618737 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 160.6 3.78 1.71 0.89 1.89 0.17 0.04 -1.81 -0.42 -0.53 -0.38 -0.19 -0.15 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 271.201 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 111 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 9 13 11 15 3 5 6 4 7 12 14 8 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.41 15 0.4 16 0.4 17 0.18 18 0.18 2 -0.41 3 -0.68 4 -0.68 5 0.28 6 0.28 7 0.23 8 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 4 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 8 2 2 0 0 0 0 0 1 1