70163796 -OEChem-04182419573D 80 84 0 0 0 0 0 0 0999 V2000 -3.4843 5.7893 0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7724 4.9039 1.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6347 -0.5422 -0.5666 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 -0.8855 -1.7341 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 1.3233 -1.0947 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 0.4384 0.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 -0.0058 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3366 -1.4087 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 0.8414 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 -1.3453 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 0.8300 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 -0.0723 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8215 -0.5338 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -0.5032 -1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0859 -0.2772 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -0.5174 -2.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3199 -0.2879 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0106 -1.4805 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7707 0.8945 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 0.0228 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1522 -1.4907 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9124 0.8844 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9748 -0.4134 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6031 -0.3082 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3079 2.1911 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4651 1.7429 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3743 -1.8115 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 3.5499 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2732 2.6702 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 4.4695 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0955 -2.3885 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9578 4.0277 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5151 -3.8007 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -4.7437 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5750 -4.1945 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 6.1548 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9242 4.3629 2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 -6.0806 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9723 -5.5312 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3095 -6.4743 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 0.4767 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 -1.9522 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -1.9910 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 1.8757 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 0.4618 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 -2.3723 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -0.9387 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 1.3433 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9733 1.4155 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 0.9199 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 -0.7513 -3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7235 0.1880 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 -1.5159 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -1.5027 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 0.1767 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1880 -1.0368 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0362 0.6853 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.2618 -3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 0.4458 -2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 -1.8515 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6683 -2.4084 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2398 1.8295 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6899 -2.4193 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2631 1.8050 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4918 -0.3162 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0808 -2.4011 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 3.8362 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1523 2.2660 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4126 -1.7926 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0081 -4.4886 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1039 -3.4731 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 7.2400 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 5.9390 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 5.7040 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4556 5.2002 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6490 3.6751 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6143 3.9091 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 -6.8163 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7977 -5.8381 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6180 -7.5153 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 36 1 0 0 0 0 2 32 1 0 0 0 0 2 37 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 4 60 1 0 0 0 0 5 20 2 0 0 0 0 5 25 1 0 0 0 0 6 23 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 14 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 15 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 16 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 17 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 61 1 0 0 0 0 19 22 2 0 0 0 0 19 62 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 63 1 0 0 0 0 22 24 1 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 31 2 3 0 0 0 27 66 1 0 0 0 0 28 30 1 0 0 0 0 28 67 1 0 0 0 0 29 32 1 0 0 0 0 29 68 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 69 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 38 1 0 0 0 0 34 70 1 0 0 0 0 35 39 2 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 40 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 M END > 70163796 > 1.2 > 7 46 14 18 62 57 28 52 19 94 23 63 61 110 124 112 42 16 53 47 65 59 29 56 68 96 80 70 25 83 100 98 6 39 66 73 38 60 86 111 92 106 99 78 40 107 22 104 48 11 5 10 72 34 75 50 95 2 21 76 121 123 108 102 118 31 85 27 122 69 13 45 58 115 12 125 8 126 88 84 67 33 77 109 87 49 44 55 36 41 37 119 90 97 89 79 30 101 20 26 51 1 114 93 54 32 4 105 91 81 74 120 3 9 103 15 43 113 35 82 64 17 24 117 116 71 > 50 1 -0.36 10 0.27 11 0.27 13 0.27 15 0.14 16 0.37 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.41 21 -0.15 22 -0.15 23 0.34 24 -0.15 25 0.31 26 0.31 27 -0.18 28 -0.15 29 -0.15 3 -0.81 30 0.08 31 -0.18 32 0.08 33 0.03 34 -0.15 35 -0.15 36 0.28 37 0.28 38 -0.15 39 -0.15 4 -0.87 40 -0.15 5 -0.62 6 -0.62 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 78 0.15 79 0.15 80 0.15 > 13.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 6 acceptor 3 4 5 20 cation 6 17 18 19 21 22 24 rings 6 25 26 28 29 30 32 rings 6 3 7 8 9 10 11 rings 6 33 34 35 38 39 40 rings 6 5 6 20 23 25 26 rings > 40 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 042E9D5400000007 > 129.5298 > 55.864 > 10074138 170 18340213995267097301 10100884 174 18042967769138492282 10930396 42 18411987940874922921 11411753 3 17915761811498086310 11578821 258 17489294310270291176 13560911 23 18410851066714468480 15419008 145 18410292557995361638 15538507 19 18336545018827333242 16993427 108 18119814857675985671 18393751 57 17978531749897885737 21130935 74 18335698305392081026 21133410 221 17917413333655629817 4144715 1 18269567039481117086 54039377 194 12396598299439670352 9555976 147 18410022026288450725 9896288 288 18411989048597021471 9962374 69 17167859808013756934 > 791.52 36.55 9.68 1.86 136.23 0.11 0.19 19.78 -26.32 -41.76 -4.52 0.84 -0.28 -0.75 > 1693.307 > 437.1 > 2 5 10 $$$$