36604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 2 8 18 3 5 12 4 13 14 6 7 15 16 17 9 19 10 20 21 22 23 11 24 11 25 26 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 3 5 12 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 21 22 23 24 25 26 3.1591 1.8258 0.759 -0.6568 1.7757 -1.2585 -1.3284 4.1818 -2.5663 -2.6362 -3.2551 1.6501 0.9226 0.8704 2.4762 1.9816 0.7959 3.2038 -0.7345 -0.854 5.1217 4.3916 3.9454 -3.0488 -3.1726 -4.2735 0.3583 0.1212 0.3875 0.2087 -1.3111 -1.0357 1.292 0.1738 -1.2011 1.1265 -0.1201 0.8124 -0.2698 1.409 -1.4849 -2.0437 -1.5446 1.316 -1.8834 2.2659 0.5991 -0.882 0.689 -2.1713 1.968 -0.2488 -0.4291 0.1321 -0.9457 -0.4524 0.6644 -0.5521 0.0914 0.5868 -0.0963 0.5474 0.4535 0.9675 -1.8114 -1.3355 1.4872 -0.1242 1.091 -0.7776 -0.9842 0.1708 0.2174 0.7814 1.524 -0.1707 0.9761 0.8084 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00008EFC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.6205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17022903471439678206 10857977 72 17988926695243462897 11031198 65 14836132052217639468 11062470 55 15791728611444404413 12251169 10 18411984662933608737 12932764 1 18333447621293290756 13024252 1 15357695280258095605 14144814 61 18410855434374188802 14325111 11 18341897355061982604 15076042 46 18197778791231470459 15219456 202 17489318438187640878 15775835 57 18341335508988977179 16945 1 18408612465371979893 18186145 218 14476962315892842600 190213 19 18408323285139511614 20201158 50 13839981110069055856 20528008 55 18271800233417172161 20645464 45 17489593359102247341 20711985 327 17530687614943853628 20871998 184 17988367073932258303 21061003 4 15719115751128585356 22445834 79 18333731290834804923 23402539 116 18060129952004577053 23552423 10 18118688953077770301 369184 2 18410572864587006045 75552 356 18412828014274767591 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 221.39 6.18 1.31 0.88 4.38 0.13 0.04 -0.23 -1.43 -0.63 -0.1 0.11 0 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 443.148 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 4 2 3 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 10 -0.15 11 -0.15 18 0.36 19 0.15 2 0.27 20 0.15 24 0.15 25 0.15 26 0.15 3 0.14 4 -0.14 6 -0.15 7 -0.15 8 0.27 9 -0.15 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 3 1 1 cation 1 1 donor 6 4 6 7 9 10 11 rings 11 1 1 0 0 0 0 0 1 1