6403223 -OEChem-05181316313D 47 50 0 0 0 0 0 0 0999 V2000 1.9363 -3.7827 -0.2425 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 2.0623 -1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 -1.6793 0.9767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -0.7457 -1.4786 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -2.2019 -1.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -1.8590 1.6703 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 -2.6091 1.3661 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -0.2517 -0.6374 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -0.0994 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -0.4104 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 0.7302 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -1.2638 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -1.4520 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 0.1321 1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 0.9629 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7882 1.2563 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2105 1.0659 -2.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4859 1.5423 2.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -2.7463 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 -2.6208 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 1.0249 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -1.4737 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6133 2.1487 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 1.1183 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 3.3998 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 2.3694 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 3.5101 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 1.8724 -2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -0.7046 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -0.0970 2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6150 1.9036 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 2.1514 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 0.6259 -3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 0.6975 -2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3530 0.8904 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 1.6596 3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 2.5361 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 -2.2870 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -3.1279 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -0.2500 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 0.2889 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 4.2930 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 2.4569 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 4.4842 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 2.8227 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 1.1279 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 1.5235 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 22 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 13 1 0 0 0 0 5 19 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 6403223 > 0.8 > 3 338 353 222 37 352 240 360 202 213 283 34 281 214 86 236 40 170 234 277 301 209 46 215 297 259 12 84 316 199 333 247 181 282 168 113 179 14 44 62 291 378 16 361 250 125 195 372 398 289 184 69 99 191 9 298 255 271 10 119 130 52 61 88 272 93 354 157 196 7 20 24 141 185 42 406 242 393 31 159 408 112 194 124 154 15 73 38 286 74 292 150 299 311 80 365 127 188 135 8 176 205 106 57 108 136 163 310 249 121 139 246 111 318 122 385 375 388 312 377 192 13 268 200 359 116 21 343 355 386 230 324 186 55 115 77 53 253 105 366 320 387 28 314 211 144 206 151 329 337 260 1 117 65 190 390 94 187 389 203 152 153 11 239 290 379 327 71 158 35 370 146 23 201 402 167 182 49 227 41 198 285 293 251 56 114 356 278 367 396 244 197 30 264 169 70 165 391 4 394 126 257 120 380 54 284 173 287 26 189 212 204 149 243 72 331 81 85 63 78 58 171 147 248 103 346 100 83 51 342 183 267 64 50 351 79 219 161 400 362 210 39 304 237 216 382 409 60 96 218 401 29 381 45 349 175 207 332 232 148 245 131 371 25 344 138 399 403 118 90 269 143 336 27 319 66 221 217 256 295 266 300 36 296 273 177 321 323 263 89 123 133 134 350 363 265 225 341 307 33 358 178 137 374 76 104 145 110 274 339 132 270 155 275 6 235 18 294 369 224 233 347 109 313 97 2 334 303 48 19 164 102 254 220 156 5 405 223 180 98 67 261 32 140 228 142 43 238 330 276 364 252 68 395 22 392 328 82 262 92 95 309 340 226 288 397 317 75 208 345 315 322 308 172 231 280 47 17 107 229 326 91 383 258 162 59 357 87 241 305 302 348 193 160 279 128 404 166 101 306 129 325 384 174 373 335 407 368 376 > 35 1 -0.33 11 -0.14 12 0.26 13 0.11 14 -0.15 15 -0.14 16 -0.15 17 0.14 18 0.14 19 0.72 2 -0.36 20 0.29 21 0.12 22 0.57 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.27 3 -0.57 30 0.15 31 0.15 4 0.03 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.26 7 -0.31 8 -0.55 9 -0.15 > 6 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 8 donor 3 5 7 19 cation 5 4 9 10 12 13 rings 6 21 23 24 25 26 27 rings 6 5 6 7 12 13 19 rings 6 9 10 11 14 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0061B49700000003 > 82.3984 > 50.97 > 10615611 76 17559414469733899241 10928967 22 8141545546822230641 11370993 70 18196639907892004800 11640471 11 17846214509584705222 12156800 1 13587323487546465656 12422481 6 18116968106064754984 12633257 1 17313946453826970050 12788726 201 17758962524488781770 12925494 130 18192716640547523081 13402501 40 18042393652163216060 13590594 115 17910398286229129058 13965767 371 18263070162970062984 14178342 30 17901949974036232300 150020 26 18187092736436979956 15081414 286 18268433443272441454 151778 21 18189352301620342164 20567600 299 18269550546590356980 21033648 29 17822007558835336813 21475661 188 18113889429945099805 21860390 5 18201442424469084422 22122407 14 17983598324968576217 22749437 52 18194394713632363352 238918 7 17897977231955691596 474 4 18413105056671499883 5252454 2 18263943191954956308 6328613 192 18266456706566784704 9981440 41 17982999344122720322 > 543.43 10.08 4.42 2.12 8.52 0.7 -0.34 -6.38 2.56 -6.21 0.43 1.71 -1.02 0.43 > 1179.66 > 300.5 > 2 5 10 $$$$