12114389 -OEChem-04252410223D 45 47 0 0 0 0 0 0 0999 V2000 1.0152 1.9419 -0.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 -3.4008 -0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -2.5635 1.8839 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 1.8372 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 -0.2942 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 1.4165 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 -1.6231 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 0.0984 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4399 0.7893 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 2.3765 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2711 -2.5884 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 3.1249 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 3.6199 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 4.0181 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 2.0361 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -2.8334 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 0.9826 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -0.2735 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 1.2718 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -3.6932 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 -1.2527 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1262 0.2925 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 -0.9698 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -4.3130 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -2.0622 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 -1.5178 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 -0.5113 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 0.9042 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 -3.5535 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 -2.1822 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 3.3595 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 4.3714 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 5.0285 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 3.0326 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 1.8993 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 -0.5054 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 2.2508 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -4.3926 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -2.7669 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 -2.2361 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0329 0.5124 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7079 -1.7325 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 -3.6314 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 -5.2317 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -4.5478 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 12114389 > 0.8 > 1 213 412 320 134 427 358 101 381 444 135 424 400 377 210 438 356 224 78 443 308 433 375 411 430 426 448 18 393 257 446 265 342 112 211 145 198 107 156 185 240 376 402 248 371 268 416 96 365 299 441 116 165 263 364 250 181 323 214 404 170 277 310 162 254 99 459 286 340 274 280 403 391 436 394 460 409 196 361 449 186 163 346 166 339 344 60 222 142 49 311 243 406 189 354 442 370 387 174 351 128 382 140 251 98 126 241 103 262 199 59 410 322 56 195 401 226 380 405 179 205 76 388 75 176 350 168 249 94 307 319 150 413 71 24 154 285 313 347 271 341 57 453 215 55 190 111 180 407 450 431 40 281 306 95 125 102 439 146 31 334 220 454 451 169 367 129 422 336 105 152 157 132 316 23 147 161 304 272 123 38 223 359 194 287 58 260 232 93 82 373 73 372 273 432 231 187 45 212 12 435 44 66 266 6 291 399 293 355 178 188 278 352 296 270 160 143 74 363 447 368 279 7 246 332 312 324 349 203 72 131 247 171 104 197 455 32 366 325 192 314 207 235 221 21 133 414 420 137 33 153 120 27 389 259 282 461 172 234 77 217 227 70 309 86 149 13 300 106 301 100 283 353 437 264 182 155 379 434 302 30 294 200 127 218 383 136 37 113 3 256 423 67 458 298 139 117 183 124 233 267 138 417 244 408 337 20 121 252 284 345 440 16 34 230 97 239 119 236 204 392 374 331 68 333 83 39 292 5 326 8 289 343 79 242 360 327 22 225 253 396 9 92 429 305 216 64 209 151 456 159 115 122 87 208 148 395 14 452 275 108 369 398 175 109 229 144 418 193 88 114 28 184 91 29 329 4 384 335 421 288 63 415 419 167 53 425 238 330 357 46 258 50 201 42 164 118 321 295 130 269 255 25 84 191 85 428 65 318 297 47 338 54 457 80 62 90 35 315 43 378 51 385 48 41 206 11 15 81 445 19 158 237 36 26 348 52 110 303 386 141 2 61 328 397 69 10 261 290 89 317 173 390 245 17 219 228 276 202 362 177 > 33 1 -0.36 10 0.12 11 0.06 12 -0.18 13 -0.15 14 -0.15 15 0.42 16 0.66 17 -0.14 18 -0.15 19 -0.15 2 -0.43 20 0.28 21 -0.15 22 -0.15 23 -0.15 27 0.15 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 4 0.33 40 0.15 41 0.15 42 0.15 5 -0.18 6 -0.2 7 0.18 8 -0.15 9 -0.3 > 8 > 6 1 1 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 8 9 rings 6 17 18 19 21 22 23 rings 6 4 6 10 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00B8D9D500000001 > 47.8142 > 30.546 > 10616163 171 18410573955503554462 1100329 8 18410293636216171641 12038231 1 17762333622205674318 12553582 1 18194676196919323337 12788726 201 18411696586629087625 13122387 1 18410007711152266866 13140716 1 18342178907839143673 13533116 47 17547012292258678595 138480 1 16609415287067972194 14251757 5 18337966700399423766 14363568 33 17398412191314150442 14866123 147 18411983525284136305 14916288 52 18050003599403230238 15420108 30 17843974633565948585 15927050 60 18125440809408222773 17859628 97 17976819783441739032 19930381 70 16897644585293688473 20775438 99 16616971706927890591 23559900 14 17976809106327380581 3027735 51 18342171120862638171 3882209 13 17047348011723501662 463206 1 17687749754295264850 5309563 4 18050573133568448698 532947 4 17617934730096814413 6433294 58 17617095149673150541 7097593 13 17547294861892361023 9709674 26 18267578181818249936 > 471.32 8.09 6.04 1.01 9.87 2.49 -0.15 -0.22 0.49 -3.95 -0.38 -0.12 0.54 -0.13 > 1008.358 > 261.3 > 2 5 10 $$$$