3743652 -OEChem-04192421033D 43 46 0 0 0 0 0 0 0999 V2000 -1.5076 1.8357 0.1620 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1008 1.6458 -1.1746 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 -3.7190 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -2.4564 0.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 2.5163 -0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 1.7215 1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 3.0974 -0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -1.9855 0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 0.6298 -0.8004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 -3.2188 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -2.0167 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 -0.9596 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -3.6137 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -2.4633 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 0.3012 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -1.3168 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 -0.2698 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 1.0306 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 1.3813 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 -0.5903 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 2.0101 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 0.3874 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 1.4319 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 1.6852 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 0.9903 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3662 0.8125 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 1.1330 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -4.0128 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -3.1007 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -1.0472 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -2.7344 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 -2.8865 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 -4.5883 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2091 -2.5944 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -1.7288 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -0.1900 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 -1.5946 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 3.0287 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5913 0.1359 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 2.4447 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 0.7953 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1621 0.4663 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4732 1.0902 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 3743652 > 0.8 > 1 26 20 14 13 12 11 19 10 25 9 8 23 17 18 24 2 21 4 22 15 7 6 3 5 16 > 35 1 1.5 10 0.37 11 0.37 12 0.11 13 0.28 14 0.28 15 0.21 16 0.47 17 0.09 18 0.09 19 0.47 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.02 24 -0.15 25 -0.15 26 -0.15 27 -0.11 3 -0.56 36 0.42 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.84 9 -0.75 > 5.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 2 23 25 26 27 rings 6 12 15 16 17 18 19 rings 6 17 18 20 21 22 24 rings 6 3 8 10 11 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00391FA400000001 > 75.1885 > 55.865 > 10 15 18113613513442781304 10090160 65 18339920412028739825 10675989 125 17180233419583454245 10871710 139 17975988870546863228 1100329 8 18339361975848979072 11227688 84 16971661522038365367 11370993 70 18336544915673959569 11421498 54 17560239090279724217 11513181 2 18130791139952356911 11578080 2 17701527640055746904 12156800 1 18053350440079305363 12236239 1 17988638554361977653 12597179 24 18059582381791297742 13052359 8 18339080492424388343 13140716 1 18265336290441440504 14765038 42 18200891616546509825 14787075 74 18060131012281620577 14790565 3 17756158030923944372 14866123 147 18408878551655585498 15131766 46 15721107074967908988 17138139 8 17771027701734147095 17492 54 18337090333982205695 19591789 44 17834115247805381334 20028762 73 18129372701370146791 20197701 30 18335135358756934065 20261772 1 18334299772985743240 20739085 24 18047772411211925748 21133410 90 17273142521634221355 21197605 99 18336839675454379363 21202864 24 18411420626321696119 21236236 1 18339921631409113863 22113638 7 18408325514143701045 23227448 37 18410012160516391277 23558518 356 17827642774760225360 23559900 14 17689429391529650685 25147074 1 18115023134635901956 335352 9 18409448060371753350 338550 245 18187933940336818908 34934 24 18260827103071745442 350125 39 18266180711350470091 4340502 62 18412269419534527753 469060 322 17023455460341596631 474229 33 18410573964024956185 5104073 3 18263912402183757128 5171179 24 17556006236347351001 5486654 2 18341897385332969165 56633871 153 18045479951881833874 58260988 647 16556806078531200046 59755656 215 18337958887869684620 59755656 520 18411980265187616020 6287921 2 17698450927596456143 6438718 38 17988640852243159143 7471813 234 17766550631402507598 > 524.04 10.51 4.13 1.09 1.19 3.78 -0.05 -6.37 -1.55 -1.83 0.98 -0.82 0.01 -0.42 > 1124.322 > 289.6 > 2 5 10 $$$$