56832485 -OEChem-04232404273D 77 80 0 1 0 0 0 0 0999 V2000 -0.4987 7.6020 1.0079 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 -0.3611 -0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3811 0.3569 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 -3.4341 2.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 -4.1373 1.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 2.1089 1.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 -3.3028 -0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 -1.6276 0.5309 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 2.0952 -1.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6743 -1.5187 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 -1.6491 -1.7236 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1289 -2.2943 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7386 -0.5466 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 -1.3973 -1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3493 0.3223 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -0.3297 -1.3873 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8390 -0.5120 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -2.8914 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 0.8991 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 -4.1947 0.3705 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3837 -0.8055 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 -1.6714 -3.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -2.9636 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -1.9556 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -0.6837 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 -1.3145 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -3.5729 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 -5.5480 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -2.2706 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 0.2790 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 -0.0426 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 2.7722 -2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 2.6019 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 3.8322 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 5.0065 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 3.8237 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 6.1722 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 4.9893 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 6.1636 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 -2.2411 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -1.7202 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8882 -3.0261 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2983 -2.8675 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3266 0.0987 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5447 -1.1284 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 -0.2135 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9452 -0.7708 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1284 -2.0192 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1943 0.8825 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6372 1.0746 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6813 -1.1380 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2147 0.1489 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 -2.7095 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -3.7530 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 1.0066 -2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 0.8080 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1483 -4.3554 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 -1.5307 -3.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -2.6279 -3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -0.8928 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 -2.5765 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 -2.4935 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 -3.7358 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3515 -5.5308 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7215 -6.2715 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -5.9406 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 -3.2572 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 1.2751 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 0.7486 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 2.0290 -3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 3.2862 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 3.4736 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 -3.7116 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.0415 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 2.9150 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 7.0814 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 4.9677 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 73 1 0 0 0 0 6 33 2 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 8 61 1 0 0 0 0 9 19 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 40 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 46 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 27 1 0 0 0 0 20 28 1 0 0 0 0 20 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 39 1 0 0 0 0 38 77 1 0 0 0 0 M END > 56832485 > 1.2 > 1 63 89 33 73 23 29 94 14 74 7 51 68 79 62 15 69 58 13 37 18 65 45 53 43 44 57 87 30 42 80 52 46 39 88 27 67 56 70 17 6 31 82 40 2 38 20 91 47 72 60 61 90 48 32 76 78 77 11 25 9 24 49 55 71 19 64 83 36 12 41 22 10 59 86 21 50 84 75 54 66 34 16 85 95 92 5 4 35 3 81 8 26 28 93 > 40 1 -0.18 10 0.06 16 0.28 18 0.3 19 0.3 2 -0.36 20 0.3 21 0.57 23 0.54 24 0.09 25 0.08 26 0.12 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.3 33 0.54 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.18 4 -0.57 5 -0.68 6 -0.57 61 0.37 67 0.15 68 0.15 69 0.15 7 -0.66 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.55 9 -0.66 > 11.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 10 12 13 14 15 17 rings 6 24 25 26 29 30 31 rings 6 34 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 036331E500000001 > 123.7589 > 50.75 > 10675989 125 18198915901399536849 11062273 19 18410016554743481262 11093857 51 17753065065622442717 11331351 85 18124029027593233775 13835254 42 18122339069847867354 14068700 686 17690849278064907131 14150022 121 18048019780945453650 15400415 2 17689433107099329609 15484559 13 18127702745007292420 16988056 13 18341059600253654093 17980427 26 18124020484612872351 21304303 172 17976540516548048202 21344244 78 18263915554247108146 21968339 14 18409447024493454623 3534868 343 18118697512716411902 376196 1 17836085945692119631 3882209 13 18266165154572852897 4015057 19 18334017168828675923 44280117 145 17474110900488810862 44317340 157 18335987549858881975 4760202 170 18265314168024884733 5109719 28 18050013487383121923 6086070 43 18337384925693962999 6371380 46 18050010184084603988 6700243 42 17556318180064783079 > 760.18 13.65 10.8 1.9 40.96 18.86 1.07 -10.34 3.42 -15.8 -5.33 -1.78 -0.89 -1.65 > 1602.441 > 424.4 > 2 5 10 $$$$