70044025 -OEChem-05102419413D 59 62 0 1 0 0 0 0 0999 V2000 -0.9413 1.5821 -2.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 3.6226 -0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -2.7924 -0.0377 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.6430 0.1833 1.9483 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 -1.5230 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 -0.5046 -0.4082 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6928 -3.7129 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -3.2897 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 -3.4093 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 -3.2963 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -1.1285 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -2.9073 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -2.4566 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 0.7256 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 -1.5132 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -0.3160 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 0.7334 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 -1.1737 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 0.8247 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 1.7554 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 -0.0236 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 2.0658 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 1.9536 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 2.8845 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 1.3047 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 2.3318 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 2.9835 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 0.4782 -3.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 4.6179 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 -1.6892 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -1.0712 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -0.1715 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 -4.7273 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -3.7763 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -2.3180 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -4.0056 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 -4.2309 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1955 -3.8356 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -2.6491 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 -4.3081 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8085 -0.4877 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 -3.6279 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5606 -2.9568 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 -2.8720 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2361 -1.7742 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 0.0338 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 1.6870 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 0.7064 2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -0.8478 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 2.8158 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7205 2.0289 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7618 3.6854 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 3.8619 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 0.8788 -4.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 0.0022 -3.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -0.2380 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 5.5817 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 4.4730 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 4.6860 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 2 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 46 1 0 0 0 0 20 24 2 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 70044025 > 1 > 1 249 83 128 296 46 146 237 252 348 179 60 319 104 145 76 290 347 231 207 422 4 350 50 54 212 381 74 72 26 244 327 325 113 280 225 423 232 349 202 248 250 129 265 354 272 263 214 398 190 411 271 13 29 275 27 364 236 388 242 427 108 284 58 96 78 195 260 28 106 62 407 391 310 177 37 415 238 122 386 294 353 149 419 151 143 318 117 44 70 337 56 253 182 198 11 281 40 139 331 216 172 69 89 229 312 376 363 267 273 91 291 156 287 285 105 125 41 152 100 247 42 256 306 199 298 98 410 332 346 283 55 230 102 173 3 384 211 405 268 365 317 278 295 300 2 51 235 126 186 400 269 432 257 99 358 22 23 335 321 15 39 107 197 313 181 14 119 118 383 169 370 379 323 64 261 25 288 338 399 329 401 35 18 239 141 73 389 409 67 112 159 251 137 123 426 359 194 8 127 121 38 132 47 219 196 286 157 88 20 30 34 408 375 396 140 254 221 390 333 421 80 160 191 175 228 17 24 340 103 204 428 161 301 9 311 200 361 168 171 262 193 277 5 167 226 362 222 378 201 223 270 334 84 279 316 371 233 142 180 299 344 101 53 109 307 36 367 276 87 6 304 243 397 185 274 218 220 336 189 133 360 10 393 154 155 203 93 61 234 246 339 224 289 124 192 417 63 217 163 241 92 392 48 292 255 178 330 395 213 71 297 369 425 206 308 341 430 131 357 240 187 377 385 404 302 205 356 45 95 183 366 258 75 420 7 111 43 351 114 158 19 115 136 324 402 372 374 166 81 77 59 355 52 170 352 403 293 343 120 144 138 345 382 406 85 245 314 148 305 162 413 418 94 16 394 49 208 130 210 134 188 33 90 21 414 164 309 373 65 12 147 184 282 328 110 387 150 66 424 315 259 368 116 97 174 79 82 342 326 322 380 264 227 153 320 209 416 31 68 431 32 215 412 266 176 303 57 86 135 165 429 > 37 1 -0.36 11 -0.29 12 0.18 13 -0.29 14 -0.14 15 -0.18 17 -0.15 18 -0.3 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.81 4 0.03 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.27 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 6 0.28 7 0.27 9 0.41 > 8.8 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 4 15 16 17 18 rings 6 14 19 20 23 24 27 rings 6 16 17 21 22 25 26 rings 6 3 5 6 9 11 13 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042CC97900000001 > 75.5785 > 45.768 > 10165383 225 17610922083399284260 10256941 240 17901345066363570076 10721379 63 16240339028408451293 11513181 2 17047972577134508702 12156800 1 17112444631746852972 12522641 24 17255387234091773045 12553582 1 18046923833337997333 12633257 1 18340485672574112840 128993 33 18116718404512398407 13122387 1 18338235947024156234 13402501 40 18124593338850412394 14081887 123 18337390538509421182 14117953 113 18193268822315416781 14279260 333 17914353286248995774 14932701 244 14617111732941416578 15297060 5 17690600727943153124 15840311 113 18129405777725488587 20600515 1 17315351685437582827 20764821 26 18336818698327131706 21796203 349 17466262976497183737 22113638 7 17475225177247363478 23536364 44 17765181392161661038 238 59 18053064450838563582 238918 7 18129094705695948210 25019877 29 16696689559943101854 3524813 1 18190476977335118963 469060 322 16810917775554316544 4742675 86 17625515154353517680 6287921 2 18266193888025213308 > 575.11 7.57 5.79 2.11 4.14 0.32 -1.6 1.68 3.21 0 0.55 -0.51 0.57 2.73 > 1233.999 > 319.1 > 2 5 10 $$$$