68416 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 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 13 13 15 15 16 16 12 10 11 14 10 14 21 11 14 22 8 9 10 11 12 17 18 13 19 20 15 16 23 24 25 26 27 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 -2.5372 1.2543 -0.773 3.1049 2.1234 1.1104 -0.1705 -1.0477 -0.8946 1.1243 0.0176 -2.3912 -0.0135 2.1694 -3.4459 0.3693 -0.5381 -1.1861 -1.7912 -1.2179 2.9453 1.1855 0.3177 -4.414 -3.3743 1.0026 0.0628 -2.5209 1.6819 -0.6249 -2.1779 -0.2994 -1.4521 0.3005 -0.4713 1.5871 0.6581 -0.6012 -0.8169 2.4335 -1.376 0.0065 3.6732 -1.3796 0.1313 1.3889 2.1553 -0.1553 -2.1577 2.0295 -0.273 0.9786 4.2454 4.1378 0.1226 -1.6013 1.951 0.0519 -0.8387 0.9354 -0.2079 -1.2099 0.2144 -0.9308 1.008 -0.6398 1.0716 0.0389 -0.7113 0.7459 -1.5604 -2.1197 0.812 -0.668 -1.4188 1.6629 2.0247 -0.3085 -1.1874 1.415 -0.1847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010B4000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.0967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 17331107811749780113 12326174 3 17699294570267319581 12423570 1 14159062824686709035 14617773 55 18191881023977220420 14648413 74 18197202849460934127 14713566 1 18048026376880452789 14817 1 12983086541214818792 15001771 113 18336266747421172831 15906896 17 17833852476893890529 16945 1 17967523541599036223 20233049 118 18122044439417717757 22112679 90 18129398028538602369 22802520 49 17459198545716723915 23419403 2 17322617198423900716 305870 269 17764290031411802957 7364860 26 18196922495222858799 81228 2 17986678060562257689 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 307.64 3.82 3.23 1.38 3.56 0.18 0.12 -0.12 -0.59 -2.78 0.74 -0.14 -0.14 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 623.326 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 21 16 30 17 7 3 23 20 11 32 24 8 31 19 22 6 15 2 13 4 18 28 25 27 5 29 9 12 14 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.11 10 0.57 11 0.57 12 -0.03 13 -0.29 14 0.69 15 -0.3 16 -0.3 2 -0.57 21 0.37 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.57 5 -0.49 6 -0.49 7 0.12 8 0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 5 6 7 10 11 14 rings 16 0 0 0 0 0 0 0 1 5