6820738 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 8 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 14 13 3 11 12 4 15 9 10 14 9 14 8 13 23 24 25 10 13 16 17 18 19 20 21 22 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 3 9 6 10 3 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 3.4413 -3.0898 -2.1507 -0.8748 1.905 -0.3569 1.6769 2.3839 -0.0374 1.4214 -2.9862 -4.428 2.2909 0.8042 -2.3158 -3.148 -2.008 -3.7284 -4.6921 -5.1795 -4.5109 0.932 0.7164 1.8521 2.3593 -0.3965 -0.7957 0.2705 -0.1627 1.7786 2.0853 -1.7524 -2.9333 0.7775 0.6104 -1.2727 -0.2665 -0.5657 2.6233 1.0423 -0.4742 -1.7276 -2.0581 0.5625 -1.0549 0.087 3.6917 -1.7975 -3.5488 -3.3664 -0.5289 -0.2234 -0.4327 -0.3843 0.3025 0.1245 0.2121 0.119 -0.1058 0.0156 1.1577 -0.4821 -0.1303 0.3561 0.2146 1.8923 1.3523 1.3426 0.186 -0.3607 -1.5169 0.5854 0.538 -0.495 1.0413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068138200000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.8757 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 37.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18339356469758570709 14251717 144 18340481287307241983 14252887 29 17917438622337795046 15442244 35 18269838627664794305 19049666 15 18334003991683946541 20201158 50 18334013899725216083 20279233 1 18115301314860753243 20645476 183 16679535576410417238 20645477 70 18272086141021646495 20871998 184 17698992999481522598 20871998 22 18200880573826518638 2255824 54 18267866257879801589 23500284 5 18195247715438099338 23530152 11 17833834146137040220 2748010 2 18269824329518062988 33824 294 18266453394260145947 7364860 26 18271804699956566569 81228 2 17908700627190552336 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 247.38 6.01 2.64 0.76 5.96 0.15 0.11 2.76 -0.56 -2.29 0.48 0.39 0.09 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 502.4 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 146.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 16 10 17 7 9 15 22 5 19 1 18 11 3 20 8 14 13 6 21 4 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 0.45 11 0.27 12 0.27 13 0.63 14 0.6 15 0.36 2 -0.54 22 0.06 23 0.37 24 0.36 25 0.36 3 -0.31 4 -0.5 5 -0.66 6 -0.66 7 -0.42 8 -0.73 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 5 acceptor 1 7 donor 1 8 donor 3 4 6 9 cation 3 5 6 14 cation 5 5 6 9 10 14 rings 14 0 0 0 1 0 1 0 1 12