646415 -OEChem-05052418083D 49 51 0 0 0 0 0 0 0999 V2000 -0.6188 2.9921 -0.5654 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5497 0.5194 1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 2.0670 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4574 0.8923 0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6989 -1.2316 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 0.5472 -0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6981 0.2909 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -1.5623 0.2853 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6688 1.3091 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 -0.6929 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 1.5460 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.4239 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 0.6516 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -0.4942 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -0.4300 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9165 -0.1183 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 1.8904 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 0.8421 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 1.9902 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4682 -1.4282 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -2.8686 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 0.9799 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 -1.4062 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 -0.2561 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7757 -1.7719 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 -3.5504 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -0.2836 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 0.7367 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 2.2796 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 -1.1131 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 -1.4351 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 2.0289 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 2.2145 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 0.2173 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3993 -1.3646 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 -1.4440 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 2.9667 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6319 -1.3565 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7429 -2.2235 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 -3.5033 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -2.8351 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 -2.3435 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1578 -2.7267 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5369 -1.0075 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6509 -1.8625 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -2.9815 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -3.6656 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -4.5473 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4359 0.9121 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 49 1 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 23 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 12 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 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 646415 > 0.8 > 1 7 24 16 11 13 21 19 20 25 12 8 5 27 22 18 26 29 28 2 14 17 23 3 15 10 9 4 6 > 29 1 -0.19 10 0.37 11 0.3 12 0.3 13 0.1 14 -0.15 15 0.1 16 0.57 17 0.19 18 0.09 19 -0.15 2 -0.57 20 0.06 21 0.37 22 0.47 23 -0.05 24 0.03 27 0.71 3 -0.57 36 0.15 37 0.15 4 -0.65 42 0.15 49 0.5 5 -0.57 6 -0.84 7 -0.66 8 -0.57 9 0.37 > 6.2 > 11 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 3 4 5 27 anion 6 13 14 15 17 18 19 rings 6 6 7 9 10 11 12 rings 6 8 15 18 22 23 24 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009DD0F00000001 > 84.0814 > 55.908 > 10906281 52 18261409818696667296 11421498 54 17703794661201938970 11963148 33 18334287660814920259 12107183 9 17550393938742344169 12166972 35 18040719185827374637 12236239 1 18273217512790878097 12516196 113 18411980265024338761 12553582 1 18338781351967367702 12596602 18 17775571914129007163 13140716 1 18336546139871423408 13402501 40 18187085074474098763 13685833 64 18334294279606397057 13692114 37 18340197617602983906 13782708 43 16950557757831259555 13862211 1 18334857212263950088 14251764 18 18273214231045447901 14790565 3 18411981386454200476 14849402 71 18270681003627046784 14863182 85 18409454661293713622 15510800 12 17387144259637357219 15927050 60 17692532630034625540 17492 89 18193554458873324475 1813 80 17749399104765586517 18681886 176 18412256251665750608 20028762 73 18343019999758700726 21130935 74 18340765928144491514 21197605 99 18338521953434691267 21267235 1 18411141324920151750 21344244 181 17775298144925753174 21521721 280 18271805765772808888 21623969 137 18335424573418063203 22224240 67 18412821408979050562 22956985 138 17754727235821460306 23522609 53 18193025731757888261 23559900 14 18190176983371713473 23569917 315 18411424986426814354 23569943 247 17975415711958333898 23576562 1 10663230376622142730 3178227 256 18411138060818892504 335352 9 18408608072490965214 34797466 226 16845578651544638480 350125 39 18411133620239985156 4073 2 18041286547518693851 4340502 62 18342738524797456774 4461854 278 18130517430646178343 46194498 28 17386001836326363613 465052 167 18412829096458788004 5104073 3 18267859484816648616 5758199 1 18343581871954496312 59755656 215 18260268525469170082 > 509.95 17.37 2.84 0.84 15.07 1.19 -0.04 5.03 3.72 -1.25 -0.37 0.53 0.09 -0.14 > 1089.842 > 283.1 > 2 5 10 $$$$