65474647 -OEChem-03282411163D 29 31 0 0 0 0 0 0 0999 V2000 -2.7973 -3.1344 0.8659 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 2.9672 -0.8913 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8607 1.6459 1.1430 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5719 0.1842 -0.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 -1.3295 -0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 1.5126 -0.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 -2.4559 -1.6567 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 2.5568 -0.4196 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 0.6943 0.3521 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8324 -0.7289 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 -0.8331 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 0.6382 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 -1.3846 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4203 1.2539 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 0.2245 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 -1.4485 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -0.8785 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 0.1787 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 0.7303 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5125 0.4783 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 -0.8713 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 -2.2881 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 0.6479 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -1.3237 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 1.5485 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5056 0.8918 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 -1.4907 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -2.8331 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 -2.7900 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 14 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 M CHG 2 3 -1 9 1 M END > 65474647 > 0.6 > 1 15 12 13 22 9 6 10 19 2 16 21 4 7 14 18 11 20 8 3 17 5 > 29 1 -0.18 10 0.1 11 0.1 12 0.29 13 0.1 14 0.29 15 -0.15 16 0.18 17 -0.15 18 0.13 19 -0.15 2 0.44 20 -0.15 21 -0.15 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.52 4 -0.52 5 -0.6 6 -0.51 7 -0.9 8 -0.51 9 0.91 > 3 > 12 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 5 2 6 8 12 14 rings 6 10 12 14 16 20 21 rings 6 11 13 15 17 18 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 03E7105700000001 > 88.115 > 61.094 > 10319926 262 18336251372250598042 10366900 7 18272640260437871777 10411042 1 17902517317926730051 10498660 4 18116992196151442813 10608611 8 18340486655995068021 10646746 165 18335983073763844532 11132069 177 18334581235145915781 11595378 159 17676477329000809520 12011746 2 18410566297903978341 12107183 9 17537420835358357498 12173636 292 18117558423333456381 12236239 1 16732701661895937226 12390115 104 18269285560404994217 12403259 415 18201717384318023304 12596602 18 16588027948073534104 13140716 1 18191874637587711137 13214271 11 18411698828902800359 13402501 40 18413670214459514545 13965767 371 16955343760180314917 14341114 328 17821728373049983256 15099037 37 18335984280460062507 15219456 202 18343303630391885542 15375358 24 18413107238678156575 15961568 22 18115593785097083084 16988056 13 14942203764258343493 18915476 22 17703236104810287150 19049666 15 18197221334720861079 19784866 170 18411141346163132883 20510252 161 18339081472062092897 20600515 1 17822300144750277279 20645477 56 18409452449321732489 20645477 70 17346043264401005294 20693207 138 18127432067256629894 21033648 29 17988066903279354592 23402539 116 18260823851528547810 23557571 272 18409177605563530454 23559900 14 18264497195676389150 3524813 1 18271800246175642825 5104073 3 18337391530604662826 621550 34 18343589525138052175 633830 44 17910949146182175037 81228 2 18261686913060080163 9709674 26 18340772550514582775 9925002 15 17479450596174863334 > 401.25 9.65 2.94 1.05 8.03 0.1 -0.1 2.12 1.75 -2.94 -0.48 0.55 -0.17 1.89 > 858.576 > 223.9 > 2 5 10 $$$$