9568628 -OEChem-05082411543D 53 56 0 1 0 0 0 0 0999 V2000 -4.7813 -0.8388 0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -1.8212 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 -0.4646 -0.9768 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -0.2348 0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5676 0.8326 -0.4032 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2383 1.1735 0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6274 -0.1294 0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6810 -0.2712 -0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5409 -1.5263 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 1.9513 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -1.2883 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 0.2052 1.0824 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9323 1.2281 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 2.2925 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 0.1825 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 2.5666 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 1.2776 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -0.9819 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 -0.9181 2.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -1.0253 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 -1.4187 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 1.0954 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 -0.2484 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4028 -1.6382 -2.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 0.4367 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 1.5468 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 -0.4556 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 -1.8965 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -2.3570 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 2.5415 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 2.6402 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 -1.1085 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -2.2203 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 0.6331 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 1.6611 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3216 1.3798 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 3.2187 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 2.0155 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 1.0996 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 0.4087 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 2.9976 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 3.3111 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 -1.8285 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 -0.6715 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 -0.5472 2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 -1.8437 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -1.2030 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5899 -0.6507 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 -1.7853 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -2.2606 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 1.8835 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 -2.1819 -3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 -1.8740 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 2 53 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 3 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 9568628 > 0.6 > 1 2 > 16 1 -0.68 12 0.14 16 0.14 17 -0.28 2 -0.34 20 -0.2 21 0.06 22 -0.14 23 0.37 24 -0.18 3 -0.51 48 0.4 51 0.15 52 0.18 53 0.4 8 0.48 > 2.8 > 10 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 anion 1 24 hydrophobe 1 3 acceptor 5 4 5 8 10 13 rings 6 12 17 18 21 22 23 rings 6 4 5 6 7 9 11 rings 6 6 7 12 14 16 17 rings > 24 > 6 > 0 > 1 > 0 > 0 > 1 > 2 > 0092017400000001 > 83.4742 > 50.857 > 10366900 7 17530964709048595673 10498660 4 16370716037337066012 11796584 16 16917352536853136158 12011746 2 18040714762421859789 12236239 1 17989211481819274689 12553582 1 18407758132015664802 12596599 1 17846499239930192334 12788726 201 18121212074428958712 12916754 54 17988919024321193429 13224815 77 18408598180004986792 13583140 156 16443332230357843256 14251751 18 17203320135434459406 14341114 328 11746934300436051958 14739800 52 12973872750234097956 14790565 3 17615124382460852228 15163728 17 15431977104820235487 15183329 4 17023189272050271210 15788980 27 18342458132078404966 16752209 62 18261663788486660272 16945 1 18189047766953604841 17349148 13 17846780727844669311 17357779 13 18187639223791441764 1813 80 18129680637713805012 18186145 218 17385713699448927705 19862831 5 18333728013869735920 200 152 18343864415992922096 20645477 70 18262795297663073644 20775438 99 17406516657268868183 20871999 31 18114466678108477656 21267235 1 18335428962468068090 221357 26 18335136492538765837 22182313 1 17823412884481770376 22393880 68 18334845108945928940 22907989 373 16951108578855189669 23379529 103 17984411103772867671 23402539 116 18336546028223177876 23493267 7 17168144533193968753 23503958 8 16917350358998910926 23559900 14 18411409635817468520 2748010 2 17751353108985344113 296302 2 11386367049639267560 3004659 81 17895475805328905474 3472631 163 13479397350119969967 5104073 3 15051732023028102306 59755656 215 17676490583655234675 633830 44 18187358844015495709 9709674 26 18337666546040425056 > 477.19 10.35 2.2 1.83 8.51 0.91 -0.22 -3.79 -3.5 0.61 -0.27 -2.32 -1.03 0.21 > 1022.319 > 261.3 > 2 5 10 $$$$