68827 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 8 8 8 8 8 6 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 19 19 19 20 20 20 4 6 10 15 10 18 15 18 7 8 10 9 12 21 11 14 22 13 17 23 24 13 25 26 16 27 28 29 30 18 19 31 16 20 32 33 34 35 36 37 38 39 40 41 42 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 1 1 1 1 1 1 6 1 8 7 10 2 1 7 6 12 9 21 2 1 8 6 11 14 22 1 1 9 7 13 17 23 1 1 10 2 3 6 24 1 1 14 8 19 18 31 2 1 15 2 16 4 20 2 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 -0.4252 -1.2458 1.0859 -0.8936 3.3238 -0.0882 -1.1855 1.3016 -0.801 -0.0232 1.6603 -2.588 0.5974 2.3458 -1.8713 -2.9166 -1.8086 2.3161 3.764 -2.5476 -1.2739 1.2728 -0.7895 0.1099 2.6144 1.7867 -3.3519 -2.7128 0.8755 0.5895 2.0994 -3.8928 -3.0491 -1.9279 -2.7917 -1.4774 4.4389 3.7839 4.178 -3.2771 -3.0456 -1.8051 -0.6113 -1.2966 -1.5145 -1.9136 -1.723 0.2179 1.3234 0.8085 2.5229 -0.5876 1.9621 0.7824 3.0536 -0.323 -1.6894 -0.637 3.6752 -1.2026 0.1884 -3.0359 1.7028 1.2244 2.1866 0.0728 2.414 1.6037 1.4602 0.8092 3.8461 3.5112 -0.9953 -0.889 -0.6443 4.014 3.3801 4.5304 -0.6475 0.8615 0.7153 -2.9755 -3.4025 -3.7891 -1.5237 1.1754 0.9859 -1.0661 0.9847 -0.3851 -0.361 -0.6947 0.5493 0.9278 0.2517 0.0088 0.2112 -0.7226 -0.0476 -0.4718 0.4553 0.5133 -0.9898 0.199 -1.3909 -1.7136 1.5943 1.7899 -0.0414 1.2796 -0.3929 1.0997 0.9167 -0.7868 -1.5564 -0.0374 -1.5606 -0.5794 0.8342 1.0545 -1.2069 -1.8531 -0.1236 1.0138 -0.7049 0.488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010CDB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 72.4844 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.467 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18339372863458815860 10863032 1 18336826493302370639 10948715 1 17905335021960922737 10967382 1 17546728608861182069 1100329 8 18337382747792362649 11578080 2 17059763546240985945 11680986 33 18197495349508196541 12423570 1 12930861551545724669 12491281 212 18191035507914320680 12553582 1 18411702101377794399 12788726 201 18411986823254510467 13027679 85 18337116773157509165 13140716 1 18339078297495412961 13538477 17 18334858269042000990 14223421 5 17832422377686799667 14617773 55 18261675870313968858 14787075 74 17903086869165003980 14790565 3 18124332522709509177 14817 1 14659090223079173596 15001771 113 18335983159304455287 15076042 46 18266177227746858182 15375462 189 18261684756263746194 15906896 17 18198054790198855359 16752209 62 18267862774729857341 16945 1 18411702045521795711 19591789 44 16537362086956207126 19868273 325 18340214067179066382 20510252 161 18199752431699178401 20905425 154 18198346341063763020 21041028 32 18124331633782173321 21524375 3 17551783725149575492 21731228 192 17764864697951391248 22344851 341 18124031501203947153 23184049 29 18411133675240538548 2334 1 18122625221536911253 23402539 116 18127109902102219109 23419403 2 16385005406389385858 23557571 272 18201432520590867682 23559900 14 18341333302288475012 2748010 2 18197210562768822469 34934 24 18340764956880398108 427121 178 17053018849848167977 58807428 26 17546724855054335185 589210 1 18266173018805482573 6438718 38 17916867907220749973 7364860 26 17837214044812193375 7832392 63 18340771562967126875 81228 2 18342454785956087457 90525 40 18050567343914921855 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 382.24 4.42 3.72 1.08 1.82 2.7 -0.05 -2.25 -0.43 -1.65 0.88 0.25 -0.34 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 823.765 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 202.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 10 1 -0.28 10 0.56 14 0.06 15 0.56 18 0.66 2 -0.56 3 -0.43 4 -0.28 5 -0.57 6 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 2 acceptor 1 5 acceptor 6 3 6 8 10 14 18 rings 6 6 7 8 9 11 13 rings 9 1 2 4 6 7 10 12 15 16 rings 20 7 7 0 0 0 0 0 1 1