4908365 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 19 18 10 6 7 10 8 9 11 12 15 32 8 20 21 9 22 23 24 25 26 27 12 28 29 30 13 14 31 15 16 17 18 33 19 34 19 35 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 2 1 1 2 1 1 2 1 2 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 -6.3063 1.3554 2.1566 4.5674 -0.6593 3.3943 2.0934 4.6235 3.3561 1.1297 5.7635 -0.242 -1.3164 -2.4392 -1.9999 -3.7913 -2.8485 -4.6517 -4.1854 3.3811 3.421 1.2299 1.9822 4.6843 5.5177 3.3076 3.3741 5.7409 6.6637 5.8649 -1.3047 -0.0876 -4.1538 -2.4862 -4.8595 0.3868 -2.5981 -0.4483 1.0566 0.2145 -0.8381 0.9672 -0.3883 1.3915 -1.3934 1.4938 -0.8971 -1.4172 -0.5869 0.429 -0.6023 1.4342 0.3972 1.3987 -0.3678 -1.9216 1.1532 1.5563 -0.952 -0.6279 2.4733 0.9019 2.5775 1.2826 1.0029 -2.2982 0.7827 -1.384 2.2144 2.1726 0.7346 0.0186 -0.2907 0.0863 -0.7526 -0.9659 0.094 -0.1782 0.8482 -0.1104 0.805 -0.0766 0.6013 0.3275 -0.524 0.7237 -1.0011 0.2547 -0.5945 -1.957 -1.1223 0.7387 -0.8239 0.7623 -0.7658 1.0209 1.8314 0.9653 0.2172 1.7798 1.2291 -1.3617 1.3861 -1.6621 -0.9555 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004AE54D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.5089 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114180878142223072 11128504 68 15769771372885759072 11132069 177 18114184142105890679 11595378 159 16878215377391716525 12236239 1 16559033774761448781 12403259 118 17023184899140490477 12403259 415 18334294223523883229 12507560 40 18261110721426923815 12730499 353 18340776965593419111 12916748 109 18334859402713257712 13081056 2 18410576162710491357 13140716 1 17970356034081699153 13214271 11 18334011718261501479 13288520 33 9439407934477312585 13402501 40 18409445890569736912 13914758 101 13984931910672512495 13955234 65 18268149764619429026 14251764 18 18114175346609064906 14341114 176 18187649093763333888 14366163 111 16200426974893489058 15048467 5 18060143120374371497 1813 80 13262673682858511586 18186145 218 18202289117210370502 193927 3 11314302802886843776 19784866 170 18259985972138715213 200 152 17917709093845468567 20645477 56 18410292540244792839 20645477 70 17917437480103529806 21033648 29 18337940238568498737 22079108 93 18412544331859050511 221357 26 18059580144092288652 22224240 67 18408891733474225859 22854114 59 18408605868001513231 23227448 37 18342173427101885975 23402539 116 17822289124143750791 23402655 69 17775565360156605988 23559900 14 17750805345677994559 2916195 48 18270955847358166912 3545911 37 18409172094983475879 4325135 7 18059571438831617111 465052 167 11169920467692287233 474 4 18343021124733858704 5104073 3 18042409019930955617 542803 24 17060621088095970209 59682541 35 18187935027638784929 59682541 52 16486713410984084396 7808743 9 18118406383185358852 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 372.07 12.79 1.81 0.94 0.27 0.43 -0.02 -5.71 2.66 -1.01 0.05 0.12 -0.15 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 792.472 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 209.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 6 8 9 15 7 16 13 2 11 14 4 5 3 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 10 0.71 11 0.27 12 -0.24 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.57 3 -0.66 31 0.15 32 0.27 33 0.15 34 0.15 35 0.15 4 -0.81 5 0.03 6 0.3 7 0.3 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 12 13 14 15 rings 6 14 15 16 17 18 19 rings 6 3 4 6 7 8 9 rings 19 0 0 0 0 0 0 0 1 2