522834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 7 8 8 8 7 5 6 4 5 9 10 6 11 12 13 14 7 8 15 16 17 2 1 2 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 2.0298 -0.7003 -2.1239 -0.7469 -2.104 -0.0183 1.4582 2.2055 -2.252 -2.9304 -0.3654 -0.7106 -2.7621 -2.4178 1.8672 3.2739 2.058 -1.0955 -1.1312 0.6726 1.2312 -0.6672 -0.0562 -0.0894 1.1358 0.5124 1.3271 1.8295 1.7969 -1.3894 -0.5654 1.4415 0.908 1.9442 0.4484 -0.2711 0.4037 0.1264 -0.3172 -0.0345 0.0426 -0.3983 1.4816 0.062 0.9561 -0.8088 0.1755 -1.3622 -1.3918 -0.4565 0.3215 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0007FA5200000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.0359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.226 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18339081617579128564 14390081 3 18271807985780621392 16714656 1 18272657878177429117 18185500 45 18337951310924959916 20096714 4 18410296886883669088 21040471 1 18129384795738874273 23552423 10 18335702719483740110 24536 1 18340193133613980062 29004967 10 16732704960404433620 369184 2 15574704850264784933 5084963 1 18270957934279437635 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 153.79 3.24 1.33 0.68 0.43 0.07 0 0.16 -0.03 0.11 0.01 0 0.01 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 306.648 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 93.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 4 5 6 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.57 2 -0.7 4 0.06 5 0.25 6 0.39 7 0.51 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 acceptor 5 2 3 4 5 6 rings 8 0 0 0 0 0 0 0 1 2