765516 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 8 8 7 7 7 6 6 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 5 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 5 5 6 7 10 8 9 11 17 8 23 24 9 25 26 27 28 29 30 12 31 32 13 14 15 16 18 33 19 34 17 35 20 36 22 21 37 21 38 22 39 40 41 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 2 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 36 37 38 39 40 41 -5.3392 -3.6071 -0.2389 2.4395 -4.3375 0.12 0.8967 1.3159 2.1176 -1.4149 3.7375 -2.6117 3.9668 4.8543 -2.9118 -3.3987 -4.0211 5.2606 6.1481 -4.508 6.3512 -4.8192 -0.6929 0.3642 1.159 0.6319 1.5986 1.0244 1.9217 2.9523 -1.6852 -1.1968 3.143 4.7198 -2.29 -3.1677 5.4194 6.9972 -5.1293 7.3586 -5.6909 2.5277 2.4671 -1.1729 -0.3563 1.9391 -0.671 -1.8982 0.2816 -0.9859 -2.0387 0.1323 -1.311 1.4945 -0.7227 -0.0378 -1.9246 0.6356 1.982 -0.2352 -1.2513 1.1171 0.0289 -0.1097 -1.506 -2.7698 -2.27 0.5541 1.1991 -0.2037 -1.5885 -2.3948 -2.9285 2.2009 -1.7833 0.4157 -2.9214 3.0353 -0.909 -1.7241 1.4966 0.5232 -0.0218 1.3255 0.6646 0.1001 0.4524 -0.6673 1.2476 -0.5927 1.3869 0.587 -0.0864 0.0346 -0.3652 -0.0002 0.4983 -0.9301 -0.013 -0.5504 -0.1852 -1.4414 -0.4603 -0.9829 -1.1394 -1.339 0.6327 2.2449 -1.6172 -0.0653 2.1318 1.763 1.5898 -0.0192 -0.4301 0.2007 1.266 -1.2946 -0.7618 -0.118 -2.1965 -0.6044 -1.4041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000BAE4C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.226 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18340201994358755006 10670039 82 18411694383237148040 10803635 8 17132113554447740910 10906281 52 17531824562334717436 11089746 13 18408881863222426904 12107183 9 18051129186115382610 12236239 1 18335416867924818311 12839892 36 10953455223848810744 13073987 5 18261394489942940714 13103583 49 11097848566986609247 13167372 99 18409166602448330408 13177829 73 18410011027130458296 13673619 4 16486125270994847543 14251764 38 18267027334945752780 14528608 73 18336541716039388230 14739800 52 18196911457399788016 14790565 3 18187368740058086660 15163728 17 18130518431108767983 15183329 4 18261107470495656062 15188451 53 11097861813140191905 15348495 7 12468356877600672158 17349148 13 13254805659185686878 17780758 139 10809337845777204191 17844677 252 18337962310710764334 17913733 40 16153422835895208744 17959699 21 18410013269140375080 1813 80 12391243763109887050 18222031 100 12463570652035370234 19489759 90 18060138760323286630 19784866 240 11095873870436974977 21236236 1 18412826897541280645 21756936 100 18407764742091945035 23198884 109 18413670227165146367 23402539 116 18342737425232854196 23402655 69 18410011057274467382 23536379 177 18272651255823395782 23559900 14 18129371764744775520 270888 7 18337110039144966489 2838139 119 18411418436268436636 3472631 163 18340768140089520117 34797466 226 17488753405555051372 351380 3 11671788177824056220 397830 11 12252192926140031158 441001 317 18410292548887533411 5104073 3 17603863442725500538 5283173 99 18272933834295478280 531348 171 18060702779560457246 6299153 45 18263922142874100706 6327066 14 18266737975189841101 6328613 192 17969230096074351324 633830 44 18334294258200548142 636775 72 18265613368115977760 7808743 9 18271244911658296625 7970288 3 9438528312591929045 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.07 15.23 2.39 1.13 10.24 1.02 0.07 7.54 -3.33 -2.33 0.54 -0.8 -0.19 -1.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 910.1 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 16 6 22 10 12 26 8 28 25 15 5 2 11 27 14 9 24 18 19 7 23 4 20 17 3 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.52 10 0.41 11 0.1 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.13 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 -0.15 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 5 0.91 6 0.27 7 0.27 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 cation 1 4 cation 6 11 13 14 18 19 21 rings 6 12 15 16 17 20 22 rings 6 3 4 6 7 8 9 rings 22 0 0 0 0 0 0 0 1 1