56660897 -OEChem-04232415023D 59 61 0 1 0 0 0 0 0999 V2000 -2.9617 2.1922 1.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 1.4005 -0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 3.2552 0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 2.0099 -0.4934 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 0.4368 1.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 0.9715 0.6976 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 0.7215 -0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 0.2627 0.4058 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0501 -0.9183 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 1.5635 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 -2.2562 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 1.1008 1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 3.2575 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 1.2612 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 0.9949 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -0.3092 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -2.8327 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -2.9159 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 2.1056 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 -0.3987 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9777 3.0415 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 1.6674 -2.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 1.8850 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 -1.4773 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -4.0690 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 -4.1522 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -1.6476 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 -4.7288 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 -2.7151 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -2.8008 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4209 3.0939 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 0.0801 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 -0.8375 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 -0.8902 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 0.2115 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 0.3607 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 2.0875 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0541 3.9571 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5853 3.7090 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 0.1859 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9052 1.4470 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -2.3296 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 -2.4782 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5198 3.9914 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9656 2.6150 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5378 2.3555 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 1.0881 -3.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 1.5092 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 2.7278 -2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -1.4680 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 -4.5178 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -4.6657 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 -1.7260 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -5.6911 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 -3.6120 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 -3.7625 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 3.5626 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 3.8088 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3183 2.8088 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 21 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 20 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 18 26 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 20 27 2 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 31 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 56660897 > 1 > 1 56 164 90 364 41 338 312 155 438 72 436 46 410 342 114 195 434 394 367 144 277 261 321 63 335 84 265 196 454 107 391 459 237 110 360 128 99 392 460 243 192 345 357 247 121 383 449 186 386 323 272 239 183 351 413 431 162 375 106 202 212 303 218 447 378 282 131 203 402 276 354 22 104 372 401 430 87 80 54 384 358 405 439 167 315 366 229 456 440 150 327 33 397 180 39 458 429 363 175 4 382 30 337 316 49 295 369 73 185 248 13 420 217 400 53 59 408 100 142 409 189 404 462 52 232 146 390 206 271 396 201 29 320 407 169 361 48 393 305 266 373 362 25 69 154 350 234 124 298 457 211 333 134 101 227 432 301 226 136 230 14 220 331 159 32 444 123 120 453 68 283 262 36 37 15 242 165 428 191 198 50 416 17 89 414 347 125 387 139 450 181 161 8 166 417 423 314 79 264 47 339 267 57 82 71 368 168 140 448 67 179 371 310 117 291 278 157 170 355 452 395 26 324 441 5 60 184 246 299 437 284 38 255 138 290 21 332 330 374 102 250 205 190 7 288 377 108 455 174 445 207 418 269 443 309 66 263 11 119 380 435 241 132 289 336 385 424 274 325 268 419 149 194 253 365 109 148 300 83 235 411 334 415 86 222 311 208 74 244 55 197 9 78 130 296 28 6 111 133 215 200 352 126 65 236 135 319 23 51 85 228 103 304 260 96 160 172 257 252 223 75 27 422 113 221 44 376 105 225 141 273 213 129 238 256 399 306 177 341 93 122 356 280 275 403 34 285 112 292 62 346 370 147 461 137 379 35 118 216 381 145 97 209 70 158 343 224 322 88 302 163 313 171 18 240 231 446 297 425 353 58 317 259 359 95 31 42 173 77 16 293 326 281 143 188 348 204 81 91 19 328 279 294 43 308 251 61 318 388 40 219 178 12 398 92 64 152 214 2 406 210 45 245 287 20 3 116 389 24 451 10 286 254 270 233 182 258 76 176 98 442 94 193 340 115 307 426 421 344 427 412 156 433 187 349 127 151 199 153 329 249 > 39 1 -0.57 10 0.57 11 -0.14 12 0.36 13 0.3 14 0.3 15 0.57 16 0.12 17 -0.15 18 -0.15 19 0.63 2 -0.57 20 0.18 23 0.39 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.06 35 0.37 4 -0.66 42 0.15 43 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.48 7 -0.63 8 0.36 9 0.14 > 10 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 acceptor 6 11 17 18 25 26 28 rings 6 16 20 24 27 29 30 rings 6 6 7 16 19 20 23 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 036093A100000001 > 81.1296 > 40.627 > 10074138 170 16042490131894577128 10675989 125 18051412868447047760 1100329 8 18267024964609056642 11552529 35 18129387157912858449 11578080 2 18334867120959425716 12160290 23 17971164115388709713 12788726 201 18191572263258213299 13583140 156 18130507551719697948 13944108 23 17470726603059452725 14068700 686 17838332239532578016 14117953 113 17979071579298261990 14363568 33 16099967140116416490 14681490 219 18125151886842832319 14790565 3 18267027142025457409 15775530 1 17984117521552056753 19958102 18 18336536184163657447 21133410 171 17476584023818912982 22113638 7 18050841118274714818 22393880 68 18339932605815192846 23559900 14 18342736274503372528 249057 3 18265340512863492174 27425 322 17458636621975545880 3298306 158 18047470020187302795 5309563 4 17476363176019920826 550186 72 17904486551330503356 6036956 94 17974013043730546085 > 600.43 11.49 6.15 1.47 4.35 5.02 0.54 -9.45 2.98 -3.85 0.52 -1.21 -0.42 0.75 > 1266.418 > 333.9 > 2 5 10 $$$$