68039708 -OEChem-04192407223D 35 37 0 0 0 0 0 0 0999 V2000 -0.9141 -2.9538 -1.0262 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 -2.2661 0.5576 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 -0.8753 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -1.9496 -1.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 -0.4451 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -1.4650 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 0.8925 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 -0.8366 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 1.4475 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 1.8387 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6862 0.1098 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 -1.9432 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 0.1259 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 -0.9322 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 2.4592 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2802 -0.0828 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 1.3618 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2086 0.9446 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 2.3892 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7976 2.1805 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 -2.1281 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -0.9907 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 1.2106 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 -1.8759 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -3.1138 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 2.8774 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -0.2076 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7947 2.5427 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 3.4435 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1804 2.1835 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 -1.0350 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 1.5571 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2517 0.7821 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 3.3522 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 2.9805 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 12 2 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 11 2 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 68039708 > 0.6 > 1 30 16 14 22 29 31 28 6 24 34 23 25 9 20 12 8 10 15 19 26 32 11 17 2 33 13 7 18 27 4 3 5 21 > 30 1 0.18 10 -0.15 11 -0.15 12 0.46 13 0.05 14 0.46 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.85 20 -0.15 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.51 5 -0.14 6 0.51 7 -0.15 8 -0.15 9 -0.14 > 4 > 6 1 2 donor 3 2 3 12 cation 3 3 4 14 cation 5 1 3 4 12 14 rings 6 13 16 17 18 19 20 rings 6 5 7 8 9 10 11 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 040E341C00000001 > 45.6471 > 30.686 > 10382601 240 17603860096893105266 10498660 4 18339917211924611593 10670039 82 18412263900427829508 10681291 71 18412551998222621841 10763959 59 17971187019615946900 10871710 139 18265051508392133557 12173636 292 18200016447786928631 12403259 118 18191852441133233753 12633257 1 17458896051001022098 12788726 201 17974560596279595355 12824470 246 9727638301770473622 13177829 73 18410852166669097720 13583140 156 17244126138888388355 13828863 39 14998283732462635652 1420 369 9583520927598280104 14251764 75 18337967752039527561 14257110 125 18334580165488276948 14528608 73 18411692176182990709 1454969 45 18343299293725286319 14767858 380 18199447975354397567 14774955 27 18333726893157500477 14787075 74 18261668277355634907 14840074 17 17967822647464366557 14848178 5 10375868550179304573 14931854 50 18342740719267834636 15142526 21 17894915156564884000 15163728 17 18129678416967422919 15183329 4 18341623573268602182 15342168 16 18187081758563855567 15575132 122 18260547788770144301 15842332 3 18191278603085257042 17834072 32 18411421704321512140 18785283 64 18195529177704786839 20626108 58 10663816352016939542 21503847 285 18259987037807660394 21857420 4 15115000254310018229 21864079 5 18335980960592520746 22620623 9 16987420092381522079 23227448 37 18412543240868844343 23366157 5 17979636737049723495 23402655 69 18410857702855561812 23559900 14 17844806980008982967 245318 6 17750535020557704404 26353 1 16335221826329093799 2637199 183 18410015407807261074 312425 83 18057340572609359916 3472631 163 18410858780180242692 38570 142 18041294222588191860 397830 11 18046369457084402785 44154327 71 18337951194955691585 469060 322 14057562469868538395 474 4 18261107439903254123 5048184 11 18409729581807295784 6034566 193 18270698484581421201 633830 44 18187362155989428562 7288768 16 17531811388894690752 76465 3 10807943652158701630 7808743 9 18411136982544737040 7832392 63 18411412947384433554 > 400.5 11.6 3.23 1.08 0.38 0.54 -0.01 -9.42 2.24 -0.38 0.54 0.66 0.2 -1.96 > 855.418 > 224.7 > 2 5 10 $$$$