4969509 -OEChem-04252412233D 55 57 0 0 0 0 0 0 0999 V2000 4.0286 1.9293 0.8616 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 0.3327 -0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 -0.8467 -2.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 -4.7282 0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 -3.4300 1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0275 0.0616 -0.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -0.3621 -0.2399 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3474 1.3503 1.1279 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 0.1124 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -1.0781 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.4206 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 0.9121 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -2.3761 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 0.7593 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 1.5299 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 0.2605 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 0.0209 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 1.3524 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 -0.1246 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 0.4686 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 1.2072 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8274 2.2856 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 -0.2691 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -3.5399 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0484 1.7383 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1074 0.4777 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1063 0.9690 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5866 0.7293 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7903 1.2825 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -1.4206 -3.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2684 -0.0249 1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 -0.8800 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -1.2130 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 1.7664 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -2.6058 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 -2.2937 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -0.4155 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6045 1.9306 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 1.6957 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7890 3.2706 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 -1.2530 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9632 2.3068 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0661 0.0682 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 2.0556 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8523 0.5512 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1759 1.3940 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1437 2.1275 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8793 1.8740 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 -1.9600 -4.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 -2.1579 -3.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 -0.6512 -4.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -5.4717 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3617 -0.0475 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8826 -0.1552 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9332 -0.8810 1.1688 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 20 1 0 0 0 0 2 27 1 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 4 24 1 0 0 0 0 4 52 1 0 0 0 0 5 24 2 0 0 0 0 6 28 2 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 3 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 24 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 29 31 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 4969509 > 1 > 20 16 99 47 95 6 78 93 49 72 98 11 34 71 82 100 58 53 76 92 30 46 56 60 42 22 45 38 9 90 77 37 79 41 12 75 62 66 89 40 64 74 67 69 19 97 29 54 24 88 63 87 81 85 8 27 39 57 17 61 70 35 80 26 68 13 50 15 55 7 25 73 14 21 83 84 23 51 91 36 1 59 3 94 48 28 65 96 2 10 31 18 33 43 44 52 4 86 5 32 > 40 1 -0.08 10 0.14 11 0.33 12 -0.18 13 0.06 14 0.03 15 0.04 16 0.23 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 0.34 28 0.57 29 0.3 3 -0.36 30 0.28 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 48 0.37 5 -0.57 52 0.5 6 -0.57 7 -0.57 8 -0.73 9 -0.09 > 11 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 24 anion 5 1 7 11 15 16 rings 6 14 17 18 19 20 21 rings 6 15 16 22 23 25 26 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 004BD42500000014 > 85.1032 > 55.965 > 10165383 225 18333733520650753736 10369192 42 17894907430055881524 10674148 151 17346594180003508946 10904742 90 18272651246848261343 11135926 11 18334005099732891599 11991303 11 17458346386036217722 12236239 1 18130783482151858612 15064986 266 18267588091177661862 15183329 4 15913332398812117464 19319366 153 18340761563867075910 20505436 4 18202841050346233967 21033648 29 18265887129167213104 21521721 280 18410009957688974008 21792934 111 11023820640466056362 22224240 67 18260547835512877112 22956985 138 16880740844417268802 23516275 137 17631474309381301207 23559900 14 16629664275958740944 249057 3 17346877870925342576 3178227 256 18114181943283569360 335352 9 17060334137321443541 4073 2 18270394031898278836 4340502 62 18261115162518144195 437795 51 18334577906251290986 5758199 1 18409730664165213985 59682541 35 18040441005670464969 59755656 520 18261666060941214374 6086070 43 12895060839155405543 > 602.51 24.57 3.03 1.86 21.51 4.63 -1.43 -16.81 7.82 -2.62 1.78 2.78 1.43 -1.15 > 1266.919 > 340.7 > 2 5 10 $$$$