57046717 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 43 16 8 8 8 8 7 7 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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 13 13 13 14 14 14 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 23 8 10 12 15 37 16 38 16 9 10 12 9 33 34 9 13 14 16 11 24 12 15 25 17 26 27 28 29 30 31 32 18 35 36 19 20 21 39 22 40 23 41 23 42 43 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 8 1 9 13 14 3 1 9 6 8 7 16 2 1 10 1 6 11 24 1 1 11 10 12 15 25 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 43 -0.9365 -4.0933 -4.9191 0.0674 -1.1298 -2.576 -1.4255 -0.3903 -1.2903 -2.5447 -3.7512 -3.6008 1.1096 -0.6011 -3.6626 -0.7975 1.9286 3.4038 4.1562 4.0163 5.5214 5.3814 6.1339 -2.7319 -4.6653 1.336 1.4208 -0.2687 -0.0753 -1.6541 -3.444 -2.909 -0.5166 -2.0172 1.6631 1.7895 -5.5743 0.3998 3.6905 3.4402 6.1073 5.8584 7.1968 0.9733 -0.2064 2.7243 -3.0916 -2.4719 -0.7949 -1.7624 0.0947 -1.1715 0.0854 0.8232 -0.1278 -0.2152 1.0905 2.2939 -2.296 1.0693 0.7721 0.6258 0.6435 0.3508 0.3685 0.2223 -0.4387 0.607 -0.8128 -0.818 2.1098 0.7562 1.1741 2.8923 2.5196 -2.0609 -2.5908 1.7139 1.6777 2.6223 -3.8274 0.721 0.7533 0.2362 0.2677 0.0079 -1.268 1.5245 0.0682 0.1682 -1.6698 -0.1914 1.7007 0.2876 0.3765 -1.3714 -0.7769 0.4214 0.1884 1.4451 -0.4388 -0.5071 0.1506 0.0632 1.2285 -1.1833 1.1474 -1.2645 -0.0992 -2.3129 -1.3489 -0.704 1.0521 1.2189 2.3479 1.7291 -1.3293 0.3189 2.0509 1.6604 -0.6942 1.0505 -0.6431 -0.3888 2.2058 -2.0982 2.0547 -2.235 -0.1624 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036676BD00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 59.841 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18412259519339174109 11045515 52 12607407693312437218 11315181 36 16200148829254936864 11370993 144 14346338040441543476 11405975 8 18263358243791143192 12236239 1 17676487255419245088 12293681 160 17632291216687218881 12346177 29 18129939117414455390 12592029 89 18260270737176783394 12788726 201 17988081076460584240 12969540 114 17989199318102854549 13533116 47 17846502479137776734 14251751 93 18336820978828444439 14713325 29 18335425677414159755 15042514 8 18119813757863469603 15375358 24 17917991702809603052 16945 1 18261121802775077615 18186145 218 18060698407293824776 200 152 14261633936896796116 20645477 70 16343992416478764148 21033648 29 18271798043021197408 23402539 116 18202274806100025300 23419403 2 17831620533094284115 23559900 14 17774724264359092776 3009799 131 9006781934850545907 3298306 158 18411981326118787222 3411729 13 18118684310397614097 4015057 19 16558459894279874656 5104073 3 17531244002551899608 5283173 99 18131340938868534120 5385378 56 18196379121804232409 542803 24 17530683212971925652 559249 180 18334852780532797626 7226269 152 18060416911306742040 9862522 239 18042384868776215469 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.74 11.45 2.32 1.48 14.23 1.1 -0.03 -5.46 -0.16 -2.92 0.25 0.1 0.15 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 936.384 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.7 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 7 4 8 11 15 9 12 13 3 2 14 5 1 10 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.45 10 0.44 11 0.05 12 0.58 15 0.28 16 0.66 17 0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.68 33 0.36 34 0.36 37 0.4 38 0.5 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.59 7 -0.99 8 0.23 9 0.63 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 3 4 5 16 anion 4 6 10 11 12 rings 6 18 19 20 21 22 23 rings 7 1 6 8 9 10 11 12 rings 23 4 3 1 0 0 0 0 1 2