68790165 -OEChem-05102412073D 54 57 0 1 0 0 0 0 0999 V2000 -2.5202 3.7502 -1.4046 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1503 0.6875 1.3609 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 0.9811 -0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -1.9933 0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 0.8498 1.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -3.6758 -1.7233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 -1.5543 -0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 1.4278 0.1686 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1108 -2.5578 -0.5792 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1984 0.3580 0.2985 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1121 -3.4534 -0.4219 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4200 1.6588 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 -3.3533 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 -0.9718 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1982 -2.8372 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 2.7719 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -2.4117 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 2.5670 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 -1.5154 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 1.7044 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6005 -1.3499 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 3.2648 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 -0.8112 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 1.5136 -2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -0.5236 1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 3.0824 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0004 0.0236 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 2.2042 -2.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 0.1640 2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 2.3633 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 -1.7380 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 0.1856 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -4.4258 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 0.7625 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 1.9234 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 -3.8510 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 -4.1297 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 -0.8640 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 -1.6581 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 -3.5291 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 -2.7405 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 3.7413 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 2.7919 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 -3.0004 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -1.7870 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -0.9164 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 1.6623 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 -2.8244 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9697 3.9501 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 -0.9135 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 0.8309 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 -0.4045 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 2.0584 -3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 0.8115 2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 68790165 > 1.4 > 1 14 44 20 36 5 64 52 60 38 23 42 32 30 72 3 61 66 59 41 35 43 67 9 56 71 16 10 13 8 26 12 63 57 40 2 18 58 21 46 62 65 24 27 50 54 4 49 15 28 70 22 68 31 17 53 34 51 73 7 48 25 47 45 69 19 33 37 6 55 11 39 29 > 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings > 29 > 1 > 3 > 0 > 0 > 0 > 1 > 1 > 0419A79500000001 > 69.9261 > 60.958 > 10119406 146 15169400211472271391 104564 63 18187357718950380864 10675989 125 16969976551134507343 10708813 3 18197776815430651570 11007060 377 14870174439954042677 11370993 70 17987234615388522794 12156800 1 16228897613351806961 12422481 6 18046085765281880057 12553582 1 18188494712773657892 12633257 1 18201159957122969032 128993 33 16964956137516986829 13149001 5 17542783105889869820 13402501 40 18263642879177812569 13965767 371 18413108359712366906 14068700 675 17191213649007920934 14840074 17 18188502388138600740 15420108 30 18201721739072086855 19930381 70 17116620057054228453 20764821 26 18051688841723191022 20905425 154 18190181195864036707 23419403 2 17905619804215178821 238 59 16388460716021207212 25265897 201 17344380897029617783 35225 105 17346589777129131017 437795 51 17399799303096811685 513532 50 17773898423034909271 6992083 37 18193840576698599946 > 553.8 6.96 5.18 1.97 0.85 0.68 0.16 0.03 -3.61 -0.05 2.55 -0.89 -0.76 0.12 > 1193.64 > 304.7 > 2 5 10 $$$$