79025 -OEChem-10221914423D 24 24 0 1 0 0 0 0 0999 V2000 -0.7963 -1.0834 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 2.3604 0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 1.8449 -0.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -0.9429 -0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 -2.0350 1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 -0.6821 -0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 1.2445 -0.1209 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2275 0.8283 0.1841 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1906 0.0901 0.1376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5610 -0.4949 -0.5021 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5008 -1.5606 -0.2198 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6100 0.4307 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 1.5719 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 0.7692 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 -0.1509 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 -0.3236 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 -2.4354 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 0.6350 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 1.2962 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 3.1142 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 2.6422 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 -1.1193 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -1.2937 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 -1.4410 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > 79025 > 0.6 > 1 2 3 > 17 1 -0.56 10 0.28 11 0.56 12 0.28 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 > 2.2 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 6 1 7 8 9 10 11 rings > 12 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 000134B100000001 > 28.3635 > 60.959 > 10353120 184 18340781333616857334 12423570 1 17606110925464283884 13380535 76 18122058964659041140 16945 1 18269848539968966750 18185500 45 17976824181508946090 193761 8 17547856256751155463 20645477 70 18412539921349845567 21040471 1 18194680603666675308 23235685 24 18266454502193065684 23552423 10 18335986367851007133 241688 4 17906741293338126186 2748010 2 18267591392979059214 5084963 1 18272653415648321344 528862 383 18261664977928714008 63268167 104 18342178929065670657 66348 1 18051691044803933108 > 211.74 3.55 2.15 0.76 1.73 0.49 -0.08 -0.46 0.36 -0.58 -0.4 -0.05 -0.12 -0.19 > 421.831 > 123 > 2 5 10 $$$$