70241393 -OEChem-05122404183D 48 49 0 1 0 0 0 0 0999 V2000 -1.7302 0.6862 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 0.6837 0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 2.5728 -1.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 2.6560 1.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 3.0212 -1.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 3.0272 1.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 -1.5667 -0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -1.5620 0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6094 -1.3138 0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 -1.3460 -0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.9855 -0.6672 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3402 0.9915 0.6941 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1695 2.2955 -1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 2.3264 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 -0.6350 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -0.6364 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 -0.8137 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8232 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 0.2998 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 0.2838 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0779 -2.0952 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -2.1060 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2706 -1.1495 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2362 -1.1744 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 0.1319 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 0.1083 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4496 -2.2632 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4161 -2.2816 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3900 -0.1323 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 -0.1708 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 0.2348 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 0.2659 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9599 1.3145 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.2994 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 -2.9755 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 -2.9813 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2996 1.0391 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 1.0107 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 -3.2638 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -3.2831 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 3.4155 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 3.5131 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1025 0.4088 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3608 0.5053 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4298 -0.4487 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0497 0.3495 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3384 0.4875 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 -0.4928 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 23 1 0 0 0 0 9 29 1 0 0 0 0 10 24 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 19 33 1 0 0 0 0 20 26 1 0 0 0 0 20 34 1 0 0 0 0 21 27 2 0 0 0 0 21 35 1 0 0 0 0 22 28 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 70241393 > 1 > 1 29 42 26 35 34 19 36 31 21 37 16 27 44 24 20 8 33 28 6 4 43 40 9 25 2 11 12 41 39 10 38 32 22 23 30 17 15 18 13 3 5 14 7 > 40 1 -0.43 10 -0.36 11 0.34 12 0.34 13 0.66 14 0.66 15 0.63 16 0.63 17 0.09 18 0.09 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.65 30 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.5 42 0.5 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 -0.36 > 11 > 12 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 5 13 anion 3 4 6 14 anion 6 17 19 21 23 25 27 rings 6 18 20 22 24 26 28 rings > 30 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 042FCC7100000001 > 91.0388 > 61.023 > 10076449 9 18413390934021084048 10299344 5 18410576184201587139 11456790 92 18059870480641307155 117089 54 17971483042492025507 12166972 35 18411701023995001105 12516196 113 18273492377311715074 12592606 108 18271522083478943527 13631057 29 18409445856895300674 13673619 4 18410853261110479813 13685833 64 18411699894049473451 14251764 30 18410569587110507126 14347332 77 18117834405205646954 14955137 171 18273215330683702159 15131766 46 15121506000899040514 15439362 3 17751931468918037908 15849732 13 18272088309922348887 15927050 60 17553756662028045700 17492 89 17973728279690302451 17980427 26 17340950566711746381 18006028 8 18131349704469016898 1813 80 18040703797085951701 18335252 98 18334576824526206798 18643901 69 18411423878145046982 20157964 124 8070034380345753600 21049683 271 18334859445826480652 21267235 1 18410858758668540747 21403212 168 11023830552653989502 22224240 67 10879993553709963259 23559900 14 18189049962504643763 2838139 119 8502365624915297770 3004659 81 18334855026574080442 335352 9 18342453743244548071 3552219 110 18341059566410821712 4325135 7 18407761435178071494 437815 12 18343581845762803043 469060 322 18114750317727788592 497634 4 18340771417249806524 5219985 9 18410570686616580800 > 558.69 20.44 3.03 1.18 0.87 1.8 0 -14.14 0.29 -0.09 -0.04 -0.06 1.2 -0.08 > 1190.241 > 308.1 > 2 5 10 $$$$