64869 -OEChem-05221310203D 54 57 0 1 0 0 0 0 0999 V2000 0.2504 -0.2673 2.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -3.2979 0.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 3.4733 0.0026 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7994 1.9474 -0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 0.4848 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 -0.7800 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 -0.4274 -0.9121 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 2.2920 -0.2802 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3641 1.7015 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 1.4396 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 2.6779 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -1.2184 -0.0737 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3781 -0.2916 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 2.1301 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 1.0161 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 3.3636 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4485 2.9401 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 -2.6841 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 3.0904 2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.2893 -2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9007 -3.4101 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 2.2493 -1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -0.0183 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 1.3085 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3480 0.7417 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0224 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 -4.4409 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3255 1.6890 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 -0.9665 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0535 -0.5861 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 -3.7014 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 -5.1198 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7562 1.1477 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 -4.7500 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -1.1269 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 0.2163 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 1.9834 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 0.2485 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 4.1199 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 3.6864 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 3.6351 3.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 0.7502 -3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 2.4610 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -2.2271 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 -4.7356 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5845 2.7171 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5179 -2.0034 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8411 -1.3337 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 -3.4162 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 -5.9356 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7981 1.8920 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3628 0.2945 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2079 1.5737 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -5.2790 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 2 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 25 33 1 0 0 0 0 26 31 1 0 0 0 0 26 44 1 0 0 0 0 27 32 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 34 2 0 0 0 0 31 49 1 0 0 0 0 32 34 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M CHG 2 3 -1 8 1 M END > 64869 > 1 > 1 203 190 341 244 198 255 192 267 383 43 361 120 115 371 301 60 404 172 104 412 283 216 106 160 157 159 376 363 381 178 119 103 95 19 213 272 350 72 247 351 110 153 47 176 259 302 406 297 309 230 80 142 193 329 223 63 344 118 206 347 205 162 233 365 281 337 35 411 42 121 146 249 339 181 220 384 345 321 199 218 117 217 94 97 296 320 317 338 287 182 331 266 413 131 116 122 107 291 256 102 226 390 316 73 41 57 58 232 334 152 155 141 330 313 101 105 108 125 391 392 130 68 24 154 161 357 374 179 195 156 158 173 164 44 175 238 37 56 293 315 340 22 367 314 53 91 355 253 187 15 111 137 402 20 87 67 328 171 382 353 245 221 109 196 64 300 112 278 51 394 92 207 124 279 380 129 373 234 364 342 183 387 414 409 284 410 88 62 66 319 139 333 12 65 96 306 405 397 76 312 352 399 349 275 69 79 250 8 144 55 150 59 389 375 134 356 27 403 113 254 200 61 354 148 264 126 225 31 29 163 11 327 133 9 224 138 289 99 398 258 114 308 209 386 147 262 49 311 52 348 30 13 377 123 246 251 307 50 184 305 277 294 310 39 93 359 140 86 186 77 407 210 304 25 100 385 71 143 174 194 318 358 127 299 228 326 149 10 368 145 28 366 177 231 271 298 16 332 75 280 197 4 54 84 6 335 211 208 215 136 202 128 237 169 191 46 235 74 274 36 227 48 18 7 248 185 240 242 369 396 268 166 360 273 288 23 189 252 372 34 81 38 395 70 45 370 83 17 212 40 295 241 379 378 265 346 89 132 2 180 257 401 322 82 393 165 90 323 239 33 400 276 201 98 286 260 285 5 170 26 362 14 263 188 219 32 222 270 78 236 261 204 292 408 167 21 325 214 388 151 135 336 282 303 343 243 324 3 290 168 229 269 85 > 48 1 -0.57 10 0.12 12 0.37 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.42 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 0.18 24 0.13 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.52 30 -0.15 31 -0.15 32 -0.15 33 0.14 34 -0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 54 0.15 6 -0.25 7 -0.18 8 0.91 > 8 > 11 1 1 acceptor 1 12 anion 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 6 21 26 27 31 32 34 rings 6 23 24 25 28 29 30 rings 6 9 10 11 14 16 19 rings 6 9 11 15 17 20 22 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 0000FD6500000001 > 115.571 > 55.93 > 10050765 1 18265895749346125061 10675989 125 18343866628154735680 10721379 63 18342179908313257658 11488393 25 18336835182053106483 11763715 3 17329450354033005350 12522641 126 18336817628617102607 12788726 201 17105376970950500970 14114211 68 18336277790014452669 15183329 4 17418105333589380073 15297060 5 18338244884846207633 15351339 4 18267316348454789430 15439362 3 18335701594112325908 15775530 1 18188509994157034795 15927050 60 18341047527538603735 17627616 140 18340493248622622848 21033648 29 18197213874373659504 21716022 299 18127423246084529686 23559900 14 18115308853034760063 244849 19 17968962802626017139 24771750 20 18409736131754034358 249999 5 18410007706873019995 25223398 141 17973456682789400942 3298306 158 18342178907886610142 4058900 60 18336839670731702018 4516262 110 18410002261429638509 5265222 85 18120945159296351532 5385378 56 18410294700972175409 6376802 90 17766276853803984176 6700243 42 16826470475347139732 6703917 75 18265067988129576380 6898599 12 17684944883301528260 > 656.3 14.26 6.78 1.49 21.17 9.28 0.19 -13.4 -4.54 -9.41 1.73 -2.18 -0.7 0.22 > 1446.899 > 351.5 > 2 5 10 $$$$