67910808 -OEChem-05221322393D 46 47 0 0 0 0 0 0 0999 V2000 1.9848 2.6836 0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 -2.6168 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1424 1.7214 -0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4402 -1.0209 -0.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 0.7160 0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 -0.4689 -0.6965 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 1.4203 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 -0.7542 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 -1.1892 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 0.9822 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 1.4540 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 0.7113 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6385 -1.1033 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 1.2968 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 0.6899 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 1.4968 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -0.6915 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 -1.2662 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 0.9223 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 -0.4594 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5381 -1.6273 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 -3.3685 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 2.2266 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8665 -1.7548 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 -1.0934 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -1.2234 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 2.5047 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 1.1823 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 -2.2740 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 -0.9575 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 1.3189 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 1.4439 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7332 -0.2502 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 2.2853 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6804 2.5755 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 -1.2962 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3362 -2.0923 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 -4.4206 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -3.1043 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 -3.2950 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 2.8381 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0722 2.8537 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1304 1.4065 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9475 -1.6215 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3906 -1.3986 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6692 -2.8209 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 21 3 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 67910808 > 0.8 > 6 13 25 15 17 23 10 16 18 12 8 7 11 9 20 14 22 19 2 3 27 26 21 24 4 1 5 28 > 29 1 -0.57 10 0.37 11 0.62 12 -0.14 13 0.06 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 -0.18 22 0.28 23 0.28 24 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.18 4 -0.36 5 -0.66 6 -0.8 7 0.3 8 0.3 9 0.37 > 7.2 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 6 15 16 17 18 19 20 rings 6 5 6 7 8 9 10 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 040C3C9800000006 > 92.5592 > 35.532 > 10835480 77 18343293804040131464 11315181 36 17561362876862242256 11524674 6 17560798835823870847 11578080 2 16662592291616653743 11719270 70 18201716229219993982 11796584 16 18413109446808428366 12236239 1 17967817145747903196 12516196 113 17917710197789454160 12596602 18 12823294585597195598 12643181 29 18408879608174991330 12788726 201 17844808087988771728 13402501 40 18341897389627975758 13685833 64 18412266159400915250 13914758 101 15051738530478074801 14251752 14 18041558036327344684 14341114 176 18340490066083348744 14420673 8 18409168800801822459 14617045 38 18408890667330948995 15042514 8 18119813771270610875 15183329 4 18334851684535434761 15196674 1 18411698816117819812 15230672 131 18189330169949589690 15510800 12 17845667941459925958 15537594 2 17749107755600896888 17492 89 18120936371771872143 17844677 252 18412550941429175409 1813 80 17240477043793747821 19489759 90 11959729365554564525 20374829 77 18410291394053085660 21065198 57 18269834375230537217 21267235 1 18335143128774785171 21279426 13 18341334383702387935 2215653 11 18272927211329365893 23035841 295 18334858290390412168 23522609 53 18120686657915454412 23559900 14 18341603867141574704 3004659 81 18333448725780166320 335352 9 18411697656434900453 3383291 50 18412259562616920875 4073 2 18188491410470970944 4214541 1 18411418423309727173 439807 62 18260551134285630994 44062 13 18340205288345541230 465052 167 18273218612402525156 5104073 3 18272932743563741648 559249 180 18411416194121194447 59682541 35 18130492086871281034 59755656 520 18410854335780770757 9709674 26 18194117640743917130 999808 66 17967825972027198147 > 460.47 18.28 2.91 0.8 16.02 1.1 0 4.35 -0.62 -2.43 -0.38 0.17 -0.01 0.27 > 951.658 > 263.2 > 2 5 10 $$$$