6433106 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 27 28 29 30 31 32 33 34 35 7 6 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 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 34 35 5 6 8 9 5 7 10 11 6 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.0038 -1.327 1.3241 0.003 -0.0029 -1.2647 1.2674 -1.7167 -2.4618 2.4564 1.7129 0.0055 -0.0048 -0.0032 -1.3311 -2.1612 2.1661 1.3332 -2.7037 -1.7702 -1.0254 -2.5512 -3.4292 -2.2783 2.5417 2.2734 3.4256 1.0229 1.7629 2.7013 0.0051 -0.8792 0.8927 -0.811 0.821 1.7795 -0.7473 -0.7524 1.5178 -1.4731 0.7416 0.7366 -0.9179 -1.4213 -1.431 -0.9238 2.8913 -2.4785 -1.6403 0.7857 1.2643 1.256 0.7801 -0.4818 -1.979 -0.4452 -2.4844 -0.9463 -1.3513 -2.4943 -1.3605 -0.9597 -0.4489 -1.985 -0.4906 2.7793 3.4806 3.4771 2.3354 2.332 1.3642 -0.0726 -0.0728 -0.0764 -0.4193 -0.4926 -0.4932 1.4067 -0.8868 -0.8865 1.4068 -0.7775 0.0235 -1.5068 -1.5899 -0.1298 -0.1311 -1.5906 1.602 1.6771 2.1006 -0.6353 -0.6866 -1.9651 -0.6347 -1.9649 -0.6863 2.1004 1.6774 1.6022 -1.8679 -0.5083 -0.5087 1.6206 1.6202 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062295200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.0347 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17689148332795412021 100427 49 18337121149554818308 12326174 3 18120085341039315466 12423570 1 13058127419515358250 13024252 1 16228336913718128974 137420 1 12739469704037413683 14761567 1 17675924295937158867 14817 1 16165318310055916715 16945 1 17022902354263059959 20653091 64 18193557993810315571 20711985 344 18191586350286395246 21040471 1 17473254375837505894 21524375 3 17181939848111026204 21922407 69 17201364219943574731 21947302 44 17829018229647256311 23419403 2 17332462186731554505 23559900 14 17265245468415807214 241688 4 18410856529575044594 2748010 2 18411131437552034620 430814 3 17331710318483470177 5084963 1 18060700593395657871 528862 383 18048315849165350827 81228 2 18266176123824173169 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 241.97 2.71 2.58 1.31 0 2.05 -0.47 -1.87 0.39 0 0.39 0 -0.17 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 473.946 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 5 7 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.99 34 0.36 35 0.36 4 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 3 2 8 9 hydrophobe 3 3 10 11 hydrophobe 6 2 3 4 5 6 7 rings 12 0 0 0 0 0 0 0 1 1