655976 -OEChem-03292402433D 67 72 0 0 0 0 0 0 0999 V2000 -1.7297 -7.1461 0.1659 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7746 2.2372 0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 2.1511 0.0706 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 1.5475 -0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0152 1.5706 -0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -0.4094 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 -1.3038 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -0.3807 0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8902 1.0086 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 2.3687 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 1.2417 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 2.6316 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6892 1.9373 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6594 1.8021 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 0.9902 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4736 2.7033 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9454 1.3441 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8939 2.4439 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3550 1.1177 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 1.7001 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -1.0641 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 0.9180 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -2.4116 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 -2.4959 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 1.7067 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -3.6988 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 2.9904 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 1.1587 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 -4.8223 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -3.7348 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 3.7303 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7061 1.8985 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7210 3.1843 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 -5.9878 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -4.9003 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -6.0269 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 0.8640 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 0.0797 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 3.2366 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 1.4989 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 2.0886 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 0.3693 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 2.7245 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 3.5826 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 1.0536 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 2.8135 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 0.9313 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 2.6900 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8696 2.8425 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4508 3.6327 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9482 2.2101 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6429 0.4636 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2597 3.3122 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9382 1.5768 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4148 0.2054 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0590 1.0096 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 2.7774 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -3.2051 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 3.4394 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5344 0.1622 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 -4.8199 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 -2.8755 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5679 4.7282 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6150 1.4742 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6420 3.7597 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -6.8646 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 -4.9319 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 24 2 0 0 0 0 8 21 1 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 59 1 0 0 0 0 28 32 2 0 0 0 0 28 60 1 0 0 0 0 29 34 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 36 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 M END > 655976 > 1 > 1 21 9 6 14 29 17 25 30 4 16 15 22 32 27 13 8 18 23 19 24 34 20 12 5 28 2 36 7 3 31 33 10 11 26 35 > 47 1 -0.19 10 0.27 11 0.37 12 0.37 13 0.27 14 0.27 15 0.07 16 0.27 17 0.27 18 0.28 19 0.28 2 -0.56 20 -0.14 21 -0.03 22 0.35 23 -0.15 24 0.23 25 0.09 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.84 5 -0.81 57 0.15 58 0.15 59 0.15 6 0.6 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.71 8 -0.58 9 0.27 > 8.4 > 12 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 7 acceptor 1 8 acceptor 5 6 7 21 23 24 rings 6 2 5 16 17 18 19 rings 6 25 27 28 31 32 33 rings 6 26 29 30 34 35 36 rings 6 3 4 9 10 11 12 rings 6 6 8 15 20 21 22 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000A026800000001 > 100.2013 > 61.03 > 10050765 1 18266458884404626368 10165383 225 18408605869041614060 10258939 38 17604707755691953341 10319688 140 18121217585098423835 10411042 1 17545885292803278378 11135609 187 18411136901558297289 11135926 11 18337382752277364133 11136131 41 18260824869742298427 11991303 11 18260837046416700164 12144603 126 17917156005781570713 12677640 9 18051412065546691189 12788726 201 17902217143078670106 13150687 139 18411427194118054252 13540713 4 18057613277817200460 13590594 115 17615695467435214618 1361 2 18338517439634215273 13692114 37 18272359876752470166 14040222 383 18341324608810411897 14068700 686 18189331269239970597 14415360 78 18338503253220768949 14675020 138 18270381816009236448 15064981 194 18122640598259290372 15324884 4 17973763295788423482 15400415 2 18410572855834379141 15483637 11 18122906701082713952 15890870 6 18410575089053284157 15927050 60 18341327872511361838 16992610 120 18336278920498356668 16993438 75 18190183575804024635 18365409 1 18338238291991715916 19319366 153 18341603772720131951 20505436 4 18060133224490322589 21133410 52 17908126695096595190 21772528 278 18411978095907645109 23516275 137 16988023642222572830 23729417 116 17256535111229146526 23845131 108 18410011057010665018 24180151 214 18060145314432942409 3103668 31 18121221149378246414 4073 2 18410015421378088721 4403749 210 18263928898435852353 5758199 1 18413388739446471685 59520757 100 18265888237078500920 59521099 67 16899896986752091759 6057620 51 18272649035668714873 6058803 2 17625547791742169489 6677587 24 16091147524074917542 6698420 124 18342462552006688088 > 697.83 20.67 9.13 0.94 19.69 24.25 -0.01 -36.71 -0.93 1.95 1.88 0.82 -0.29 -0.6 > 1523.785 > 379.1 > 2 5 10 $$$$