53702619 -OEChem-03282410103D 58 61 0 1 0 0 0 0 0999 V2000 -1.2891 0.1055 -1.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0129 -0.6620 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -2.4911 -1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 3.6993 1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -2.0080 2.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 0.7445 -1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 -4.7530 -1.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2336 -0.2142 3.6735 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 1.7985 -1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 2.3193 0.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 0.8404 -1.3485 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4087 -3.5683 -3.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 1.5742 -1.1646 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 1.2652 0.7113 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1140 2.4546 0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7103 -0.0705 -0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 2.2702 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -1.0589 0.6606 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7277 -0.6149 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 0.3290 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 3.1523 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 -2.4948 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -1.1134 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 0.7592 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 3.3204 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -0.1527 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -0.6816 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 0.2522 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2196 -0.8628 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7159 0.7021 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -3.6971 -1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 -1.4160 3.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 -2.4785 4.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 2.7509 -2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 1.1877 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 3.2339 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 2.6322 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 2.8668 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -1.0673 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9009 -2.8527 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 -3.1826 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 1.4859 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3661 2.4896 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 3.3425 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 4.2626 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 -1.0751 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6164 -0.7061 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9328 -0.4567 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 -1.9289 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 0.2697 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -4.3655 -3.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -2.6716 -3.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 -3.0982 4.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -2.0075 5.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -3.0874 4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8054 2.9305 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2103 3.6955 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 2.3678 -3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 21 2 0 0 0 0 5 23 1 0 0 0 0 5 32 1 0 0 0 0 6 26 2 0 0 0 0 7 31 2 0 0 0 0 8 32 2 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 31 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 30 2 3 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 20 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 40 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 33 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 53702619 > 1 > 1 79 68 70 108 20 72 61 88 52 96 77 87 59 10 49 48 29 57 114 106 80 39 75 115 25 36 33 117 4 55 45 83 54 43 76 95 98 63 32 60 40 8 105 37 110 58 34 101 3 67 22 31 111 97 27 78 21 12 46 14 99 113 56 92 73 2 47 30 74 82 100 71 65 35 69 26 89 28 7 91 44 66 102 15 18 103 93 85 13 53 94 6 81 86 19 116 104 5 50 107 42 90 24 62 41 64 17 23 51 84 9 109 112 38 16 11 > 41 1 -0.26 10 -0.36 11 -0.49 12 -0.8 13 -0.51 14 -0.05 15 -0.05 16 0.65 17 0.46 18 0.14 19 -0.14 2 -0.43 20 0.1 21 0.57 22 0.28 23 0.08 24 -0.15 25 0.06 26 0.66 27 -0.15 28 0.09 29 0.06 3 -0.43 30 0.3 31 0.78 32 0.66 33 0.06 34 0.28 35 0.1 36 0.1 4 -0.57 42 0.15 46 0.15 5 -0.23 50 0.06 51 0.37 52 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.22 > 10.8 > 9 1 12 donor 1 13 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 11 16 18 19 20 rings 6 19 20 23 24 27 28 rings 7 1 10 11 14 15 16 17 rings > 34 > 0 > 4 > 0 > 1 > 0 > 1 > 6 > 03336FDB00000001 > 114.7485 > 46.321 > 10906281 52 18338516344881726549 11049842 53 17913479152238792354 11578080 2 13866278039587102901 12788726 201 18269824462561959047 13583140 156 16591681406063975441 13757389 114 18129952307216654975 13782708 43 16271920558020860468 13911987 19 18339631322391285127 15163728 17 18129115432475259404 19319366 153 17822281410013235402 20600515 1 16904048497527784189 20642791 35 18267575991305846745 23559900 14 17697867086695019991 3380486 145 17692821797181231553 34934 24 18114737230682817310 4258327 124 16010737155054679676 > 626.96 9.38 4.76 3.22 10.32 1.49 -2.88 -11.36 4.29 -1.82 0.99 1.36 3.7 -4.63 > 1348.169 > 340.6 > 2 5 10 $$$$