73038543 -OEChem-04262418433D 51 55 0 1 0 0 0 0 0999 V2000 -3.8078 -1.1704 0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 4.3059 1.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 1.1117 -0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 3.3047 1.0909 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 -2.0132 0.3829 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 -1.7871 1.2097 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7844 2.6598 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 1.9645 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 0.0657 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 2.2590 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -2.4676 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 0.7419 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 3.2989 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 -2.7400 1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 3.9276 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 2.5109 -1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 0.6121 -1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7143 1.8346 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 -2.5277 1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -3.0345 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 1.1025 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 2.1554 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -3.1550 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -3.6616 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -0.1017 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 -3.7221 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 -0.5218 -1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 -0.8759 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -1.6867 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5479 -2.3899 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -1.0353 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 -1.6534 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 0.3538 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4195 -3.5484 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -3.2015 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 -2.2103 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 4.6006 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 3.4603 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9675 0.0950 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 5.1897 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 2.2593 -2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 -2.0900 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6765 -3.0224 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 2.1179 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 -3.2007 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -4.1064 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -4.2097 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 0.0469 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 -0.6096 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -2.0333 -2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 -3.3051 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 32 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 10 2 0 0 0 0 3 21 1 0 0 0 0 4 13 2 0 0 0 0 4 22 1 0 0 0 0 5 28 1 0 0 0 0 5 30 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 73038543 > 0.8 > 1 231 407 59 165 408 439 441 413 71 307 444 12 17 412 350 110 24 379 28 422 20 351 80 478 419 367 16 45 230 19 306 266 27 76 433 279 459 40 349 151 168 47 314 146 137 109 81 111 311 170 233 171 121 259 86 94 242 181 11 390 5 420 78 458 359 173 160 224 39 21 377 373 56 294 198 68 215 36 362 448 260 122 395 344 440 144 4 218 416 82 476 232 83 204 73 26 166 23 143 216 145 374 62 287 480 142 479 247 323 337 63 42 123 267 102 128 465 34 32 185 33 225 256 290 150 30 273 471 343 77 466 252 291 69 470 237 365 202 253 52 209 302 295 176 163 208 345 245 93 303 276 446 423 425 371 90 304 340 175 328 472 226 424 348 415 330 74 57 66 393 120 431 116 332 149 404 15 136 195 147 481 7 318 127 89 61 58 315 182 274 436 272 450 346 392 269 159 133 442 250 483 429 35 454 192 210 409 79 355 227 357 309 249 464 324 48 261 97 75 174 414 92 112 219 372 100 14 139 9 221 402 375 53 67 135 257 152 447 101 213 18 199 104 333 356 103 411 126 396 118 191 6 49 394 46 270 117 141 460 430 106 85 319 178 246 22 278 205 410 338 172 432 140 449 243 72 161 98 70 124 38 312 296 417 474 339 238 154 236 51 376 29 398 241 331 473 283 322 403 438 397 131 426 43 300 119 188 239 462 427 153 400 95 334 99 477 164 268 281 435 475 352 308 381 445 358 96 31 156 107 138 44 169 347 41 214 265 456 217 467 229 64 183 186 25 91 54 132 258 366 263 167 190 125 203 289 468 469 222 354 248 406 262 368 434 264 88 364 3 401 292 461 177 255 206 8 418 234 453 361 320 421 148 280 130 105 207 452 10 457 370 321 297 158 193 298 335 55 385 220 87 196 326 197 341 240 134 316 301 200 50 428 382 129 360 389 305 383 363 189 369 155 310 285 162 378 342 254 108 317 405 179 451 388 391 463 325 201 2 113 275 437 228 329 353 277 65 386 271 387 84 286 399 37 184 223 187 482 443 194 336 211 293 313 115 284 384 282 299 327 60 114 180 244 288 251 455 212 380 13 157 235 > 45 1 -0.87 10 0.26 11 -0.14 12 -0.15 13 0.11 15 -0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 0.31 22 0.16 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.57 30 0.16 32 0.4 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.27 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 -0.62 50 0.15 51 0.15 6 0.51 7 -0.05 8 0.05 9 0.1 > 5 > 11 1 1 cation 1 1 donor 1 2 donor 1 3 acceptor 1 5 acceptor 3 2 4 13 cation 5 2 7 10 13 15 rings 6 11 19 20 23 24 26 rings 6 3 4 10 13 21 22 rings 6 5 25 27 28 29 30 rings 6 8 9 12 16 17 18 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 045A7ACF00000001 > 96.7122 > 55.956 > 10675989 125 16893973328917529852 12156800 1 15616022414235490902 12553582 1 18196089932639224072 12712778 12 18189600675827356818 12788726 201 18337690624344764686 13122387 1 18338238167622403442 13140716 1 18410862044418814297 13402501 40 18265616678553489928 14117953 113 16032959624380754286 14363568 33 17833582315077490498 14725015 67 18334849524515408539 14931854 50 18048312249877392566 15351339 4 17688295803753115809 17627616 140 17469321435519778378 19315092 285 15552157174125717133 19930381 70 17617654801219075003 20764821 26 18411701010598383222 20775438 99 17408194456394395295 23559900 14 18336817641829168716 238918 7 17695339674825413048 3027735 51 17980762636523484225 3298306 158 18190164703685323735 35225 105 18335415742680414638 354706 35 18193822954563745564 4403749 210 17117448508812252248 463206 1 17762619491081238680 6433294 58 18266457796707236280 > 592.48 8.15 6.34 1.68 3.37 1.09 -0.36 -3.13 -2.19 -0.71 1.83 -0.64 -0.32 3.09 > 1328.651 > 309.1 > 2 5 10 $$$$