69366699 -OEChem-04242423453D 42 45 0 1 0 0 0 0 0999 V2000 -5.3640 -1.6722 1.8737 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 1.9696 0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 -0.3328 0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 0.4701 -0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 1.8373 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -1.9114 -0.6781 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -2.9405 -0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.7517 -0.6362 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9320 -0.5655 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 0.6901 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -0.6943 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 1.9929 -2.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -1.7390 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 0.4938 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 0.7637 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -0.3921 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -1.6274 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -0.4874 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 1.5002 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -2.9615 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6378 -0.4622 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 1.5253 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4237 0.5442 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 2.3997 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8707 -0.1524 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 2.5873 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 2.7417 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 1.2465 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 2.9756 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 1.9528 -2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 -2.5228 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 -1.2599 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 2.2824 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 -3.9306 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 2.3077 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4959 0.5764 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 3.3842 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 1.7061 2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 2.4853 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7842 -0.9912 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 0.7889 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 -0.1158 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 11 2 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 20 2 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 22 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 69366699 > 0.8 > 1 2 3 4 8 5 6 7 > 30 1 -0.18 10 0.1 11 0.41 13 0.31 14 0.1 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.47 21 0.18 22 -0.15 23 -0.15 24 0.28 25 0.28 27 0.4 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.87 6 -0.62 7 -0.62 8 0.74 > 3.6 > 10 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 4 6 11 cation 3 6 7 20 cation 6 14 18 19 21 22 23 rings 6 4 5 8 9 10 11 rings 6 6 7 9 11 13 20 rings 6 9 10 13 15 16 17 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 042273AB00000001 > 118.4161 > 50.966 > 10 15 18336256934243841232 10076449 9 18339659897014465278 10165383 225 18412265051869428852 10411042 1 17478048255062383942 10493431 412 18270113668405910184 11045977 3 18335703806331908219 11488393 25 17771358478171787838 12011746 2 18341052926195579652 12035758 1 18343011204129382714 12236239 1 16773790381529992629 12403259 415 18412824711244736464 12422481 6 18265593481888941866 12596602 18 16916777518294709859 12633257 1 18272074016450269370 13034934 17 18335687356670714917 13140716 1 18340475777275709938 13402501 40 18335703797430789114 14178342 30 17907280397875719826 14223421 5 18119808006453191847 14790565 3 18337115686805135676 14955137 171 18334585680020829669 1601671 61 18408608032775930348 16945 1 18269252609584035198 1813 80 16732982041756409509 19591789 44 18411696565454976934 19784866 170 18334577906235142111 20028762 73 18059570343030154751 20261772 1 18339082691352724355 20600515 1 16660945295726996127 20691752 17 17970047024222608670 20739085 24 18335990817321308700 21033648 29 18342444959340511601 21197605 99 18268716185423402883 22122407 14 17561090177142378873 22182313 1 18263073323511903996 23184049 59 18411980247733485391 23557571 272 17677329407837080309 23559900 14 17969504805744139375 23569943 247 16915111603645191046 2748010 2 18192132833593887796 3178227 256 18412834577317151290 335352 9 18342734114382878806 350125 39 18410573972952773788 392239 28 18059861700841800475 465052 167 18040159530123827466 49207404 50 18409729560537849947 5104073 3 18336263436106649489 59755656 215 18340772529409128510 9709674 26 18193558870490020143 > 484.7 11.2 2.84 1.32 3.36 0.85 0.21 -0.65 4.18 -0.48 -0.29 0.32 -0.48 2.14 > 1063.129 > 264.1 > 2 5 10 $$$$