56593288 -OEChem-04262410083D 62 66 0 0 0 0 0 0 0999 V2000 3.4108 -3.5999 0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9289 -2.4253 0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 0.2135 1.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 0.2876 0.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5619 -0.5804 0.3575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 2.1630 0.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 1.9035 0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 4.1125 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 4.7817 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 4.9426 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8102 2.6292 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 -0.0001 1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 0.6152 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 0.8206 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -1.0202 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 -0.4240 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -0.0409 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 0.5661 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6651 -1.5354 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 -1.4403 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.2637 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 -0.9067 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 -2.2455 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 -1.6562 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7037 -0.0617 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 -1.1778 -1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8446 0.5123 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 -0.6039 -2.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1822 0.2412 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 -4.1203 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4416 -2.7742 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2662 1.0874 2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 4.5605 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 4.1823 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 5.6358 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 5.9048 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 4.4501 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 0.9318 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 -0.4023 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 0.6346 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 1.6153 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 -1.1300 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -1.9992 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -1.3816 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -0.0830 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9438 -1.9078 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -2.4349 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -1.8581 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 0.1802 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 -1.8341 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5157 1.1775 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6414 -0.8149 -3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0705 0.6876 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 -5.2121 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -3.8332 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 -3.8541 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3322 -3.3923 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7251 -1.8754 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7031 -3.3501 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8644 1.1950 3.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2691 0.6587 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2821 2.0892 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 30 1 0 0 0 0 2 24 1 0 0 0 0 2 31 1 0 0 0 0 3 25 1 0 0 0 0 3 32 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 56593288 > 1 > 1 96 103 94 97 69 64 52 65 111 76 51 108 63 73 91 107 40 105 32 49 29 36 55 68 27 77 106 86 112 42 88 13 12 81 95 78 82 17 31 46 70 41 79 58 83 20 24 43 23 100 92 38 33 53 66 109 7 39 72 21 104 10 75 62 25 45 8 50 98 47 99 11 84 71 16 19 30 6 59 26 34 67 85 110 35 28 60 74 101 90 5 22 57 54 93 44 4 102 89 80 48 37 3 15 56 61 87 9 18 14 2 > 42 1 -0.36 10 -0.2 11 0.59 12 0.37 13 0.37 14 0.41 15 0.27 16 0.27 18 0.31 19 0.41 2 -0.36 20 -0.15 21 -0.15 22 -0.14 23 0.08 24 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.28 33 0.1 34 0.1 35 0.1 36 0.1 37 0.1 4 -0.84 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 -0.62 8 -0.07 9 -0.2 > 8.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 14 cation 3 6 7 11 cation 6 17 18 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 4 5 12 13 15 16 rings 6 6 7 11 14 17 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8B8800000001 > 136.2112 > 50.928 > 10411042 1 18266176137716857882 10595046 47 18199185273431778069 10675989 125 18410011078296071848 10816530 23 17975692015297787608 11062273 29 18191610686130712868 11331351 85 17773045154841182016 12107183 9 18127982914635321401 12236239 1 17632574941931574682 13540713 4 17896612871164151251 1361 2 18341046337442395738 14068700 675 18130786703487847338 14790565 3 17616256222686636692 15021287 119 18340774745564423121 15064981 113 17203327768129694197 15081414 286 18041283291528067949 15183329 4 18411413978345753355 15250474 111 18060131055642945127 15274700 147 15806385436888842005 15324884 4 17533515657750831402 15361156 5 18186808010370817839 15439362 3 18193840573279923652 17844677 252 18410572869083011917 19427546 62 18192145125863836196 20511986 3 17774706649996617767 21033648 29 17167854318829267597 21792961 116 18041561309546572478 23081809 10 17846218890910172377 23522609 53 17773340000716022769 23559900 14 18336262430931405363 23569914 152 17109273172520075527 24771293 8 18272645754281305554 249057 25 17917713518010313569 255183 451 18271812264364283094 3004659 81 18131062719155397083 3459 83 18412825785651003761 3610482 184 17702403887105833097 376196 1 17755296017749151624 3882209 13 17178808477461182483 394071 54 18261110807142016993 397830 11 17823989029476370337 4015057 19 18410574024391700433 4058900 60 18121508104975657304 4144715 1 18041566970254816521 4173938 77 18410862078746735565 44317340 157 18269552913871503417 5219985 9 18341613656120556602 58902169 19 18202279187261793783 6695519 79 17406289092673508994 6697151 62 18335972104195928842 9658208 31 16805605918742263387 > 621.01 18.04 5.06 1.5 25.13 4.91 -0.14 -4.48 3.42 -12.8 1.14 3.36 0.11 -1.04 > 1342.788 > 341.5 > 2 5 10 $$$$