31118 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 8 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 21 21 22 22 23 18 11 12 15 19 7 8 9 13 14 38 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 36 37 15 18 16 17 20 19 21 19 22 39 23 40 23 41 42 1 1 1 2 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 2 1 1 2 1 2 1 1 1 1 1 2 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 2.0545 -4.6231 0.1079 3.9029 -3.5837 0.0179 -3.2285 -2.8234 -5.0254 -1.7454 -3.2198 -5.3696 -1.3816 1.0115 0.9765 2.0123 3.0031 1.9755 3.0327 1.9967 3.9791 2.9703 3.9599 -3.4443 -3.8197 -1.7459 -3.0164 -5.3205 -5.5963 -1.1047 -1.5349 -2.6999 -2.9509 -5.1741 -6.4325 -1.6772 -1.9519 0.2404 1.2353 4.7614 2.9561 4.7173 3.5387 -2.2399 -0.5054 1.444 0.3794 2.153 1.7179 -0.6459 0.1395 1.9918 -2.034 -1.2668 1.8926 1.3994 -0.0518 -0.9393 -0.4344 1.8615 0.998 -2.3038 -1.2908 -3.1547 -2.6489 1.8427 2.4688 -0.5612 -0.5729 0.2466 0.8663 1.3624 3.0165 -2.8008 -2.18 -1.3858 -1.4684 0.9325 2.6472 3.1459 -2.7236 -0.9205 -4.2122 -3.3123 -0.514 -0.584 1.8202 -1.4016 -0.1836 1.2918 -0.6505 -0.9118 -0.335 -0.3932 -0.4168 0.1474 1.0866 0.731 1.0816 0.5196 -0.3205 -0.0801 -0.6628 0.8363 -0.8453 0.3122 -0.5274 -1.7193 -0.1113 -0.7483 -1.9899 -1.387 0.254 -1.0192 -0.7302 -1.0001 0.6367 1.2201 -0.0197 1.5157 1.6424 1.3294 1.4884 -1.5025 0.559 -0.9349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000798E0000000B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.3566 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 18410016537230543054 10928967 22 18131626803375973535 11578080 2 17839439126226181480 12400797 292 18408885126917829408 12467345 10 18409168796580494286 12633257 1 18131077000575361743 12788726 201 17703523103405142761 13533116 47 18127965511845095199 13692114 37 16399419110846142481 13726171 33 17702687508611643392 14576447 43 18411141290734512622 15537594 2 18271814574603228095 17349148 13 18187360996448011848 17909252 39 18272373061964498058 17921350 177 17916310604849007110 20291156 8 18341327799601801829 20775530 9 18339072688294881367 21634736 98 18410011009517916506 21713013 43 18187640272180070093 221357 26 18409727357478577007 221490 88 18408608066993126914 22393880 68 17968370139724617205 22950370 63 18413394250421547891 23379529 103 18127698123506774806 235170 7 17458613545564502095 23559900 14 18338786854258505533 238 59 18187937230387333904 3004659 81 18336542720660860651 3323516 105 18337109063670035857 340366 18 17973443200661017933 3737641 26 18337964505634484995 4280585 95 18118955898312149778 46194498 28 18113616828518632853 6287921 2 17970070143710031261 6433294 58 18411418448916104719 9709674 26 18334294296955097451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.63 9.83 3.84 1.19 10.28 0.36 -0.24 -5.9 3.13 -2.34 0.21 -0.35 0.18 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 946.211 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 11 17 26 51 32 53 36 13 56 4 43 30 27 7 40 8 35 54 58 20 38 60 15 2 59 10 33 24 49 57 44 23 39 6 47 55 48 12 25 45 34 3 22 19 16 29 5 28 9 21 14 52 42 37 46 18 31 1 50 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.14 11 0.28 12 0.28 13 0.37 14 0.11 15 0.47 16 0.09 17 0.09 18 0.15 19 0.47 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 38 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.81 6 -0.87 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 6 14 15 16 17 18 19 rings 6 16 17 20 21 22 23 rings 6 2 5 8 9 11 12 rings 23 0 0 0 0 0 0 0 1 3