5486612 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 17 8 8 7 6 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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 14 8 16 20 22 7 12 18 6 8 9 10 7 15 23 11 24 14 25 12 26 27 13 16 13 28 29 30 31 19 17 32 17 33 20 34 35 36 37 21 38 21 39 40 41 42 1 1 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 5 6 8 9 10 1 1 6 5 15 7 23 2 1 7 4 6 11 24 1 1 8 2 14 5 25 2 1 14 1 8 17 32 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 1.0372 1.7144 3.6639 -3.2771 -0.6272 -1.6792 -2.5311 0.5595 -1.3529 0.1654 -1.6721 -2.4259 -0.2882 0.9712 -1.0782 1.4716 0.1017 -4.3042 0.62 2.3804 1.9391 4.6115 -2.3452 -3.2776 0.3643 -1.8347 -0.6479 -1.5552 -2.1921 -1.9473 -3.0447 1.9961 -1.6492 0.4625 -3.8877 -4.9528 -4.9522 0.325 2.629 5.5877 4.3283 4.6855 4.2097 0.746 -1.3462 -0.5284 0.6539 1.0856 -0.1829 1.6045 0.219 -0.4911 -1.3463 -0.8527 -1.473 2.4864 1.7661 -0.4134 2.3988 -1.544 -2.4728 -1.3966 -2.4422 -0.6804 1.8371 0.1008 2.219 1.0984 -0.164 -1.142 -2.3065 -1.831 -0.9345 2.2432 1.7851 2.8871 -2.5397 -1.2793 -1.6095 -3.2725 -3.2328 -0.7175 0.3675 -1.1848 0.1722 1.2207 0.6381 0.4965 0.619 -0.4088 -0.7382 0.8793 1.9104 0.0888 -1.3464 1.6462 -0.77 -0.3327 -1.6055 0.5247 -1.5556 0.2907 -1.1186 0.2061 -0.6171 -0.1998 0.0424 -1.4931 1.7666 2.3588 2.6595 -2.4194 -1.2714 1.5136 2.5487 -0.6357 -2.5292 -2.458 0.1088 -0.5514 1.1722 -1.7926 -0.9039 0.2912 -0.3409 -1.1684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053B81400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 83.3735 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 42.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18195241109741422791 10948715 1 16970828092108030428 12035758 1 18264766550550783073 12403814 3 18338230475489015474 12423570 1 13251694230041272941 12592029 89 17974578192738740929 13027679 85 18201148875880400624 13140716 1 17688580980817309288 133893 2 17754209610092702657 13681431 1 18189359959594250293 14142880 1 18057041307160865928 14181834 199 18267032828324247831 144361 1 18339341042066972051 14817 1 9212905399471150777 14955137 171 18200052740350087978 16945 1 18198325441852653053 17357779 13 18339625760039546687 17492 54 18044396013224626710 1813 80 18341346529875312174 19868273 325 18335984147125834398 20600515 1 17751103373574214635 21029758 27 18409730668565741142 21304303 282 16814565598721862692 22182313 1 18194936669907272920 22907989 373 18049735014156099572 23419403 2 17968638523662044173 23493267 7 17900250910617326578 23557571 272 18118974598462385734 2748010 2 18197187340033607664 3380486 145 18193851353182937569 576247 118 18116739351246917843 5845 1 18049189698979763697 6442390 28 17113550212052972737 7364860 26 18265617769565198041 81228 2 17683829617063192729 9981440 41 17262678151196963594 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 437.9 5.09 3.54 1.52 0.63 3.21 0.08 -3.53 0.91 2.01 -0.94 -0.64 0.18 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 973.324 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 235.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.29 10 -0.14 11 0.14 12 0.27 13 -0.14 14 0.43 15 -0.29 16 0.08 17 -0.29 18 0.27 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.28 3 -0.36 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.81 5 0.14 6 0.14 7 0.27 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 5 2 5 8 10 16 rings 6 10 13 16 19 20 21 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 13 rings 6 5 6 8 14 15 17 rings 22 5 5 0 0 0 0 0 1 1