70691284 -OEChem-04252422233D 66 71 0 1 0 0 0 0 0999 V2000 -3.4691 -1.1684 -2.2827 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 0.3257 0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 -1.5184 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 1.2558 3.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -5.1023 0.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 3.2537 0.5446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -3.8540 2.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 -0.8505 -0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -1.5658 -1.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 -2.5696 -2.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 -0.0751 -3.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 1.9191 1.1649 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 -1.0936 1.2251 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 2.7800 1.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 -0.0305 1.8332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 1.4770 -1.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -1.0089 -1.1905 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 2.1348 -2.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5123 0.1365 -1.8359 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 3.0868 -1.4614 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0426 1.0325 -0.2292 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 1.6352 1.8085 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2300 -3.8127 0.7476 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8901 0.3990 0.9915 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4589 -2.7480 -0.3114 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0193 2.4932 1.7472 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0724 -3.3475 1.3629 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9148 1.4373 1.7156 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9033 -1.8302 1.3555 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3695 0.4611 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 -2.5852 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 1.9109 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -0.7579 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 2.4500 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -0.6354 2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 2.4484 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 -0.0997 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 2.5540 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 0.3551 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 1.6298 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 -0.5223 -2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 2.1375 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 -3.8428 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 -0.5208 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 -2.9441 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 3.1760 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -3.6710 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 1.0682 2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -1.4430 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3979 0.8316 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 1.1186 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 -3.5214 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 -2.2968 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2609 0.6728 3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -5.0711 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 3.8661 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -3.5657 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 2.5707 2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 -0.7716 3.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 -2.5560 -3.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 1.3026 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 -0.6783 -3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 3.3951 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 3.1470 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2977 1.1977 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6395 1.3541 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 22 1 0 0 0 0 4 54 1 0 0 0 0 5 23 1 0 0 0 0 5 55 1 0 0 0 0 6 26 1 0 0 0 0 6 56 1 0 0 0 0 7 27 1 0 0 0 0 7 57 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 60 1 0 0 0 0 12 28 1 0 0 0 0 12 32 1 0 0 0 0 12 34 1 0 0 0 0 13 29 1 0 0 0 0 13 33 1 0 0 0 0 13 35 1 0 0 0 0 14 34 2 0 0 0 0 14 36 1 0 0 0 0 15 35 2 0 0 0 0 15 37 1 0 0 0 0 16 32 1 0 0 0 0 16 40 2 0 0 0 0 17 33 1 0 0 0 0 17 41 2 0 0 0 0 18 38 2 0 0 0 0 18 40 1 0 0 0 0 19 39 2 0 0 0 0 19 41 1 0 0 0 0 20 38 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 39 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 30 1 0 0 0 0 24 44 1 0 0 0 0 25 31 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 36 2 0 0 0 0 33 37 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 40 61 1 0 0 0 0 41 62 1 0 0 0 0 M END > 70691284 > 1.8 > 1 79 57 80 73 59 16 53 58 60 70 11 74 51 42 62 76 3 28 31 69 61 4 32 30 56 12 2 24 44 71 46 43 14 67 38 50 23 63 35 52 64 40 75 36 55 48 82 18 41 26 17 81 20 13 27 47 19 7 39 66 72 78 5 77 33 8 65 25 37 34 10 21 54 29 45 9 68 22 49 6 15 > 54 1 1.51 10 -0.77 11 -0.7 12 0.05 13 0.05 14 -0.57 15 -0.57 16 -0.57 17 -0.57 18 -0.62 19 -0.62 2 -0.56 20 -0.9 21 -0.9 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.54 29 0.54 3 -0.56 30 0.28 31 0.28 32 0.11 33 0.11 34 0.04 35 0.04 36 0.23 37 0.23 38 0.41 39 0.41 4 -0.68 40 0.47 41 0.47 5 -0.68 54 0.4 55 0.4 56 0.4 57 0.4 58 0.15 59 0.15 6 -0.68 60 0.5 61 0.15 62 0.15 63 0.4 64 0.4 65 0.4 66 0.4 7 -0.68 8 -0.55 9 -0.55 > 10 > 26 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 20 donor 1 21 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 3 12 14 34 cation 3 13 15 35 cation 3 16 18 40 cation 3 17 19 41 cation 3 18 20 38 cation 3 19 21 39 cation 5 12 14 32 34 36 rings 5 13 15 33 35 37 rings 5 2 22 24 26 28 rings 5 3 23 25 27 29 rings 6 16 18 32 36 38 40 rings 6 17 19 33 37 39 41 rings > 41 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0436A9D400000001 > 77.1967 > 132.464 > 11513181 2 18130232557785346990 13947920 75 18411987975170870334 14040221 299 17754496513971945251 14840074 17 18186811261423508396 15297060 5 18129398045802868466 15324884 4 16251928851068876267 15406563 42 17917159381308249966 15968369 153 17914910965422417587 161222 10 18272376368719732439 17909252 39 17415840451125638790 20600515 1 17760326223432241786 20764821 26 18192716863368234291 20905425 154 17400070272250446478 3380486 77 18044344271701331274 35225 105 16984328007748385061 469060 322 18044068233772896001 > 739.11 8.79 4.82 3.04 1.39 3.84 0.7 -2.23 0.86 -0.66 -1.16 -1.76 -0.01 -3.52 > 1606.264 > 406.4 > 2 5 10 $$$$