10198308 -OEChem-12282203373D 20 20 0 0 0 0 0 0 0999 V2000 2.1941 0.4160 -0.2828 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 0.4090 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 0.0320 0.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 -2.6711 -0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 -0.6496 -1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 1.7821 -0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -2.2571 0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 0.5911 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 -0.4956 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 1.8858 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -0.2878 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1191 2.0937 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 1.0069 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 -1.8554 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 2.7375 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 -1.1145 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 3.1016 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 1.1690 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 0.5232 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 -3.5846 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 8 1 0 0 0 0 3 19 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > 10198308 > 0.6 > 1 2 3 4 > 20 1 1.67 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.63 15 0.15 16 0.15 17 0.15 18 0.15 19 0.5 2 -0.27 20 0.5 3 -0.68 4 -0.65 5 -0.65 6 -0.65 7 -0.57 8 0.08 9 0.09 > 3 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 4 7 14 anion 4 1 3 5 6 anion 6 8 9 10 11 12 13 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009B9D2400000001 > 35.217 > 40.714 > 1 1 18193276282494196567 100427 49 17184762822613871363 12138202 97 18341332270610042278 12423570 1 13435226081086441185 12716758 59 18411979199845932760 14614273 12 18116988897621795205 15775835 57 17822015285170486756 15852999 172 18059850624073690174 16945 1 18201727287726474693 18186145 218 18199196091668705612 193761 8 17618501421246104305 20201158 50 17989208144334370836 20645476 183 17676787438566537542 21524375 3 18261673675448634361 22802520 49 18200322133367237782 23402539 116 18341878710577484333 23419403 2 13826993820719801038 23552423 10 18050002195428946337 23559900 14 18273208691465895264 241688 4 15891094393861845971 257057 1 17693643123566534750 2748010 2 18267593407313264293 305870 269 18118400644449265464 353137 74 18340768135356696065 528862 383 17973156240846812219 7364860 26 17765992801123715291 81228 2 18194404630616742299 > 256.75 4.1 2.55 0.9 1.75 1.17 0.05 -1.71 0.51 -0.71 0.06 0.3 0.12 -0.27 > 529.295 > 147.3 > 2 5 10 $$$$