60158805 -OEChem-04262413523D 63 66 0 1 0 0 0 0 0999 V2000 -2.7936 2.5015 -1.2223 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -4.4896 0.8335 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 3.5427 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8774 2.0257 -2.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 1.2457 2.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 1.0700 1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 1.1618 -0.4801 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4800 2.8722 -0.7558 N 0 0 1 0 0 0 0 0 0 0 0 0 4.2060 0.9012 0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 2.6773 1.1402 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 1.6685 1.2785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 1.3248 0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1935 2.6315 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 3.0478 -2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 3.7418 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8435 -0.0687 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 3.5086 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 1.1973 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5816 -1.2485 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 2.5250 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 1.3958 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 -2.0826 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 -1.5093 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 -0.2870 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1777 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 -2.6044 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 1.1342 4.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 -3.4386 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -1.5377 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 -2.1488 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -2.0847 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -3.3068 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -3.2428 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -3.8538 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 -5.0925 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 0.4891 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 3.4920 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 2.5490 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 3.7553 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 2.1949 -2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 4.1026 -2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 4.6388 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -0.3005 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 0.0933 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 4.3451 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 3.9323 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 0.9305 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -1.8951 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3926 -0.8678 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6403 -0.3997 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 -0.1131 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -3.8279 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5979 -2.8077 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 1.1862 4.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 0.1725 4.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 1.9623 4.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -1.7312 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 -1.6178 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 -3.7727 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -3.6578 -2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 -4.8345 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -5.6574 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -5.7579 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 28 1 0 0 0 0 5 18 1 0 0 0 0 5 27 1 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 60158805 > 1.6 > 1 56 20 51 92 97 54 70 32 83 47 111 42 103 13 102 30 67 95 28 17 10 48 63 94 39 43 78 6 69 22 98 112 21 96 35 82 101 31 100 68 107 37 73 74 99 49 104 55 2 106 15 23 105 93 19 61 29 91 90 89 110 81 24 5 41 108 64 18 72 59 71 77 86 88 84 76 46 34 79 26 109 16 87 9 14 25 12 58 80 27 62 3 57 40 33 38 85 50 65 52 11 7 44 75 8 4 60 113 36 66 45 53 > 44 1 1.33 10 -0.23 11 -0.42 12 0.42 13 0.27 14 0.11 15 0.27 16 0.5 17 0.45 18 0.66 19 -0.14 2 -0.19 20 0.05 21 -0.3 22 -0.15 23 -0.15 24 0.4 25 -0.15 26 -0.15 27 0.28 28 0.19 29 -0.14 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 0.14 4 -0.65 47 0.15 48 0.15 49 0.15 5 -0.43 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.85 8 -0.81 9 0.31 > 9.2 > 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 cation 5 9 10 11 20 21 rings 6 19 22 23 25 26 28 rings 6 29 30 31 32 33 34 rings 7 1 7 8 12 13 14 15 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F35500000001 > 78.4271 > 40.617 > 10928967 22 17979377269453483606 12422481 6 18267884903139857697 13122387 1 17979634529430758542 13383661 66 17982474855696425446 1361 2 17761769568545832857 14068700 686 18267015231980990276 14725015 67 18262787597056127538 17627616 140 15383033130304173582 17809404 112 18125140655576563370 17909252 39 17901380418323636513 20764821 26 18262521373528799046 20775438 99 17978751737156709063 20775530 9 18341610455784384814 3027735 51 18339643450846230219 354706 35 18049991200460771942 4394409 98 16889171804635632086 4403749 210 18121748830152412280 463206 1 18266455404658242436 469060 322 18261962967202624336 50150288 127 16844190994296753627 5309563 4 18264488575381561950 6608658 132 12425568849755634349 > 668.48 9.58 7.21 2.39 5.01 4.38 -2.32 6.05 1.19 -1.03 1.61 -1.8 -1.56 1.96 > 1407.214 > 379.2 > 2 5 10 $$$$