220338 -OEChem-05102420483D 52 54 0 1 0 0 0 0 0999 V2000 3.6805 -1.0046 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -1.7101 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.8458 -0.0171 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4556 -0.2993 0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9008 0.3735 0.7873 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9184 0.0605 -0.3157 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9512 2.1386 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 -1.6057 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -0.9835 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 1.4142 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 2.5262 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 1.4439 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -2.0686 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 1.1453 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 0.8500 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 -0.2647 0.2935 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2148 0.0382 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 -1.2425 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 -0.9831 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 -1.0126 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 0.3252 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 0.0134 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -0.4999 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 0.2104 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 2.0071 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 2.9804 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 -2.4059 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 -1.4831 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 1.7274 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 1.3329 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 3.4319 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 2.7836 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 1.9540 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 2.2198 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 -2.4161 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 -2.9392 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 1.3810 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 0.3119 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 2.0195 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 0.4518 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 1.6509 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 0.1338 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.8970 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 0.8647 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 -2.2355 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8319 -0.3299 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3947 -1.7975 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7072 -1.4926 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 1.0497 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 -1.6756 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 0.4899 -3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9524 -0.6921 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 50 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 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 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 220338 > 0.6 > 1 2 3 > 16 1 -0.65 13 0.14 16 0.28 18 -0.29 19 0.66 2 -0.57 21 -0.29 22 -0.3 45 0.15 49 0.15 5 0.14 50 0.5 51 0.15 52 0.15 6 0.06 9 -0.28 > 3.8 > 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 3 1 2 19 anion 6 3 4 5 8 9 13 rings 6 3 4 6 7 10 11 rings 6 5 9 12 15 16 18 rings > 22 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 00035CB200000001 > 69.9652 > 35.609 > 10062212 137 17988644082168964785 10863032 1 18198061571741140921 10967382 1 18341619277446796144 11578080 2 18040983047581197324 12011746 2 18413112775286588308 12236239 1 18040723545857028290 12403259 226 18408884027327216657 12403259 415 18114180852314104581 12403260 363 18413385423652000329 12553582 1 18341622490018841432 12616971 3 17918276458961940623 12633257 1 18341903960885298865 12788726 201 17988096525189143304 13134695 92 18342170094091628724 13140716 1 18269838786214574635 13224815 77 17775568667033503953 13583140 156 17822005462643370211 13675066 3 17822007648607617651 14178342 30 17985839124484467720 14289901 80 16487260971140671073 14787075 74 17274526733041410208 15196674 1 18412832395220628505 15442244 35 18341619204616949000 15536298 74 18272939357380645848 15788980 27 17560801013635532889 15848700 24 18271804593093677966 15848702 151 17988085486954029982 16752209 62 18263360296352630064 16945 1 18341056245825510627 17349148 13 18273494567808371779 17357779 13 18262226734002813197 17492 89 18269557306859098014 1813 80 17895486817276750086 18186145 218 18411703222485311669 18222031 100 18271235041664986594 192875 21 18202558484268176401 200 152 18060129938787391445 20028762 73 18131069376634736079 20645477 70 18409169934904978906 21033648 29 17822282509561844781 21267235 1 18341346525469750210 23184049 59 18409167731280768402 23402539 116 18201435822655690578 23493267 7 16298383526890605109 23557571 272 15769787840011918185 23559900 14 18272091634363834960 2748010 2 18052546752718581779 296302 2 16702301277794932059 3286 77 18409167701464099052 335352 9 18340493257507586085 34934 24 18270119166449176720 5104073 3 18342184388111445217 5281201 14 17458345260078916285 633830 44 18201731655977207701 7495541 125 18114752628293457011 9709674 26 18198632218276203470 9981440 41 17476349977848645384 > 441.01 8.83 2.11 1.47 2.6 0.38 0.64 -1.9 0.04 -1.38 -0.32 0.64 0.1 -0.02 > 929.086 > 244.2 > 2 5 10 $$$$