70172081 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 8 8 8 8 8 8 8 7 6 6 6 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 26 13 16 17 20 16 22 15 42 18 43 19 44 20 45 21 46 23 47 24 48 25 14 25 37 14 15 27 20 28 17 29 18 30 23 31 19 32 21 33 34 22 35 24 36 38 39 40 41 26 49 50 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 13 1 15 14 27 2 1 14 12 13 20 28 1 1 15 4 13 17 29 1 1 16 1 18 3 30 2 1 17 2 15 23 31 1 1 18 5 16 19 32 1 1 19 6 21 18 33 2 1 20 2 14 7 34 2 1 21 8 22 19 35 2 1 22 3 21 24 36 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -0.2273 3.7265 -2.0866 1.2106 -1.6257 -4.4996 2.5512 -4.6354 5.339 -3.1073 1.6263 1.8656 0.8928 1.581 1.8637 -1.4073 3.1376 -2.2904 -3.6425 2.8723 -4.2837 -3.2924 4.1969 -3.8428 1.8625 2.2149 0.543 0.9031 2.0987 -1.1484 2.9145 -2.4226 -3.51 3.4264 -5.2118 -3.0349 2.1412 4.5018 3.8346 -3.7486 -4.8912 1.0273 -1.4857 -5.3533 3.2889 -3.8167 6.0006 -3.4775 3.279 2.0011 1.6239 0.0347 -0.425 -1.196 -2.3539 2.4358 2.1555 -0.588 -0.4988 -2.4858 -3.5115 3.5442 1.8034 -0.4527 0.7087 -1.1853 0.054 -1.5692 1.2034 1.1894 0.2366 -0.1971 -1.2513 -2.1698 -2.6679 3.1286 4.0583 -1.1871 1.0965 -0.5595 0.2277 -2.3107 1.1604 1.4898 1.101 -0.2129 -1.0499 1.5805 -1.4485 -3.0811 -3.0577 -2.7081 -2.9369 2.494 2.1185 -0.5182 -0.6423 -2.8629 -4.4064 3.9628 5.0902 3.8167 -0.8224 0.3735 -0.1313 -1.5056 -0.2326 -0.4002 2.4284 -1.2158 -0.3969 1.3932 1.2586 -0.2679 -0.0879 0.6364 -1.0158 -0.0197 -0.2516 -0.5106 0.2019 1.3112 0.1361 0.6411 -1.1715 0.525 0.1272 -1.0029 0.6531 1.4066 -1.8839 1.0336 0.5271 -1.5977 1.2488 1.6953 0.7172 1.6896 -1.2198 -1.937 -1.6568 -0.4938 0.8367 -0.7492 0.7279 0.064 3.0577 -1.7196 -1.0015 1.3059 -1.2354 -0.711 -1.891 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042EBDB100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.2215 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18271242720840029055 10616163 171 18193559093538376845 10764073 3 11021610523066853508 12553582 1 18262231102084487241 12633257 1 18334849498729468785 12788726 201 17900546666639618162 13134695 92 17418087694332229960 13140716 1 18410009979095355457 13224815 77 18267024036721319605 13533116 47 18341893056601501141 14223421 5 18264490766157449097 14251757 5 18189906305098512732 14866123 147 17045147390106723034 14955137 171 18341889753782733008 15927050 60 15237242003393166573 1601671 61 18412824694777185892 17492 89 18337955717873265523 17804303 29 18335707100587492655 19591789 44 17041485488426835909 20286276 3 18336275646941296819 20600515 1 18264469725118149184 21033648 29 17559937866726998802 21065198 57 18410576206045389963 221490 88 18338243763970097266 23559900 14 18411133649771415159 3178227 256 17978250270467946249 4015057 19 18342727551546353645 4409770 3 17611739012260413228 5104073 3 18343301444269460770 6442390 28 17404591459647490496 6823239 73 18411700972191500106 7097593 13 18041821935896921531 7364860 26 18341331192774197940 81228 2 17766857026085391784 9709674 26 18411416241634990007 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.52 9.31 4.32 1.32 3.77 2.59 -0.41 -4.73 0.43 -2.07 0.22 -0.79 -0.33 1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 950.042 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 32 19 13 14 22 18 35 33 16 25 28 37 34 30 21 26 8 31 12 6 27 5 23 10 7 29 4 20 24 17 3 9 36 38 11 15 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.3 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.28 24 0.28 25 0.57 26 0.06 3 -0.56 37 0.37 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 13 14 15 17 20 rings 6 3 16 18 19 21 22 rings 26 10 10 0 0 0 0 0 1 2