69622849 -OEChem-03292410133D 58 60 0 1 0 0 0 0 0999 V2000 3.5713 2.3655 -2.0008 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 3.1806 2.6629 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 0.0680 -2.6881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -3.1564 -0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 1.8537 1.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 -1.0772 -0.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 2.3164 -0.8537 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -2.0455 -0.5898 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1697 -3.0911 -1.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 1.2360 -0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5668 0.0312 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 1.6149 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 -1.3167 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 -1.9614 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 -1.3399 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 2.5383 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 3.7374 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 3.3965 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -1.4997 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 -1.3233 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7979 -1.5413 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 -2.2080 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 -1.5544 2.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 -1.7724 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 3.4465 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 3.0312 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4967 -1.7788 2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 2.7161 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 3.1316 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -1.9285 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 2.7664 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 -2.5984 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 -3.7231 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5898 -3.5144 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6383 1.0623 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 2.8872 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9942 2.4844 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 0.7945 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 1.8790 -2.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 -0.2790 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -1.4505 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 4.4702 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 4.2432 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 -3.0340 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 -0.4317 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 -1.5852 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 -1.1453 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 -1.5543 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 -1.5584 3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8224 -1.9504 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 3.7281 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 2.9856 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 -1.9591 2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -1.2106 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 2.5204 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 -2.4067 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -4.4273 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 -4.0481 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 11 2 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 44 1 0 0 0 0 9 22 1 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 30 2 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 69622849 > 1.2 > 1 255 132 3 110 278 283 101 84 65 243 168 261 89 268 155 103 152 270 293 57 206 28 98 82 53 44 30 190 43 86 79 184 252 34 151 169 251 177 59 217 224 258 237 257 204 194 99 10 180 199 274 50 154 122 48 135 228 49 13 276 230 21 129 250 20 233 280 47 140 212 236 200 148 226 119 265 222 96 197 112 238 114 143 157 26 244 189 275 142 216 186 41 9 232 176 229 267 5 8 105 113 126 56 158 12 146 97 249 139 191 290 282 124 221 76 46 118 141 248 289 107 161 225 170 259 253 254 125 70 109 213 220 6 91 185 80 7 160 45 87 164 205 159 288 260 219 239 60 17 37 174 234 291 193 100 272 153 15 245 62 85 27 81 163 162 269 137 181 203 286 246 31 106 175 134 277 64 128 69 145 240 2 179 195 214 202 281 188 24 92 171 75 111 68 173 77 66 58 78 83 165 271 231 198 54 150 55 292 93 218 4 201 88 61 242 209 156 67 287 11 192 138 35 71 73 14 284 38 136 247 285 210 33 182 121 40 115 108 39 23 183 167 123 187 256 223 166 102 95 133 266 208 74 36 279 22 262 19 273 116 235 130 227 29 104 42 264 18 207 178 241 263 127 16 172 147 120 32 52 51 72 144 25 117 211 63 94 90 149 196 131 215 > 47 1 -0.19 10 0.36 11 0.57 13 0.12 14 0.57 15 0.33 16 0.57 17 0.2 18 -0.14 19 0.41 2 -0.19 20 -0.15 21 -0.15 22 0.17 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 0.19 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.16 34 -0.15 36 0.37 4 -0.57 44 0.36 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.24 7 -0.73 8 -0.9 9 -0.62 > 12 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 acceptor 6 13 20 21 23 24 27 rings 6 18 25 26 28 29 31 rings 6 9 22 30 32 33 34 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 04265C4100000001 > 106.2554 > 50.747 > 10079526 1005 17756151442328165072 11828422 8 13611184697997831619 12422481 6 17988369156795867299 14114211 68 17826823587147421060 14114211 80 17545342112077710820 150020 26 18336822082650805252 20721686 56 18339909447066709042 20775530 9 18411702080282701388 22223350 30 17679614348009150027 23559900 14 17313111882011433231 469060 322 18197234563209980171 57091435 65 18341608278462851312 > 647.62 12.1 6.35 2.2 0.25 3.17 0.54 -12.39 3.55 7.97 1.23 -1.1 0.27 2.51 > 1376.829 > 358.7 > 2 5 10 $$$$