69499351 -OEChem-05052417253D 63 67 0 0 0 0 0 0 0999 V2000 -5.9278 -1.2404 -0.4988 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4115 1.6453 1.9318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 -3.1619 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.5169 -1.0619 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 -0.3807 2.3054 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 1.6873 -0.5691 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -0.0852 2.9202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 2.8772 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 4.0321 -0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7195 -0.3013 0.6819 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 -1.3222 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 -2.4738 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 -0.5276 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 0.1558 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 -4.1030 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 -3.8623 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0223 0.0221 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 1.7115 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 -0.3344 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -0.0765 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -4.7789 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 -4.9417 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2976 -0.5705 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 0.1592 1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 -0.4334 -1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 2.8415 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 2.8650 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 3.9844 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 1.8736 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 0.9349 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 1.9394 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 -0.1162 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 0.8187 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4068 -0.1859 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0413 0.8309 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -1.7233 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 -0.6681 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -3.1531 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 -2.0302 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 -0.0973 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -1.2156 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -4.8489 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 -3.5481 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -4.2818 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 -3.1454 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 0.0236 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -4.0539 2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -5.5432 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -5.2868 2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -4.5654 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 -5.7741 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -5.3768 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3149 -0.8473 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 0.4251 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6113 -0.6072 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 2.8705 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1987 -0.6072 2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 4.9225 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 3.7512 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 2.7510 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 0.7715 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 -0.9858 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6285 -0.5680 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 32 1 0 0 0 0 2 35 2 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 57 1 0 0 0 0 6 18 2 0 0 0 0 6 27 1 0 0 0 0 7 24 2 0 0 0 0 8 27 1 0 0 0 0 8 29 1 0 0 0 0 8 59 1 0 0 0 0 9 27 2 0 0 0 0 9 28 1 0 0 0 0 10 35 1 0 0 0 0 10 63 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 35 1 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 69499351 > 1.4 > 1 37 127 46 121 70 180 81 125 42 74 182 176 175 88 21 164 95 43 146 156 132 109 159 10 147 107 3 44 102 51 167 61 63 173 73 15 153 136 118 138 183 19 33 171 45 119 69 181 137 120 110 23 93 106 71 133 36 134 168 172 32 62 131 8 177 41 38 96 117 145 151 157 20 113 80 55 79 47 112 158 142 48 152 155 143 82 84 108 148 64 75 68 161 31 91 29 39 101 56 130 87 140 150 77 111 105 76 17 124 170 123 26 28 49 141 66 179 85 9 103 115 116 162 2 128 144 58 122 98 57 126 5 94 16 104 60 35 149 178 78 24 7 86 40 18 50 59 72 34 89 92 135 54 163 154 97 90 25 13 12 83 65 100 174 129 165 11 139 22 99 6 67 160 27 53 114 14 52 169 166 4 30 > 43 1 -0.09 10 -0.44 12 0.27 13 0.37 14 0.1 15 0.27 16 0.27 18 0.41 19 -0.15 2 -0.57 20 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.72 28 0.16 29 0.1 3 -0.81 30 0.09 31 -0.15 32 0.1 33 -0.15 34 -0.15 35 0.54 4 -0.57 46 0.15 5 0.3 53 0.15 54 0.15 55 0.15 56 0.15 57 0.27 58 0.15 59 0.4 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.37 7 -0.71 8 -0.6 9 -0.62 > 10 > 12 1 10 donor 1 2 acceptor 1 3 cation 1 5 donor 1 7 acceptor 1 8 donor 4 6 8 9 27 cation 5 1 10 30 32 35 rings 5 5 7 17 19 24 rings 6 14 17 19 20 23 25 rings 6 29 30 31 32 33 34 rings 6 6 9 18 26 27 28 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 042479D700000001 > 107.418 > 61.052 > 1100329 8 18337951306566728311 11479125 193 14762909061627379259 11578080 2 16844154839931500096 11607047 403 15833634530764796967 12633257 1 18410009970341669949 13140716 1 18268422619712054692 13692114 37 18131064991773508527 13947930 73 17968954083705372843 14040222 383 18341622533944512715 14117953 113 18412540995096866573 14705955 166 17632292320552213264 14725015 67 18410004442919531385 15001296 14 18189892196178723457 15264996 19 17170140237288575267 15328829 1 17676205754941463998 16112460 7 18340772657899321009 16728300 4 17606097507986523002 19319366 153 17530679923047946722 19841028 212 18192148416521292523 20028762 73 18272089413702589951 20764821 26 18266463294270591759 21033648 29 17489294344054541426 22956985 138 17610903379102391090 3178227 256 18335718138959560937 3383291 50 18409729590418725867 3680242 22 18408887325914568233 3882209 13 17481110803215072655 392239 28 18339374075573555731 437795 70 18270976707993582326 469060 322 18267600030206433753 5104073 3 18271534208023946905 563151 40 17338193748117221004 6371009 1 18341038718860690951 9896288 288 17984711017059782705 > 678.42 14.33 5.6 1.85 4.84 4.97 0.98 -1.79 4.26 2.98 0.13 -1.67 0.83 -1.4 > 1463.044 > 377.7 > 2 5 10 $$$$