61250101 -OEChem-04252411423D 40 41 0 1 0 0 0 0 0999 V2000 3.7278 -1.0457 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 1.7187 1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 1.7850 -0.4952 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 2.3537 0.9387 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 1.8933 -0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5514 1.2482 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 -0.2400 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 3.3609 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 1.6190 0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6160 1.7057 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -1.1072 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 0.1754 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -1.9836 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 -0.4798 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 -0.4985 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -2.4933 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 -1.8920 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 -1.8091 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 -1.8277 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 -2.4831 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 1.3842 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 1.7827 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 1.3687 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -0.3653 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.6080 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 1.8271 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 3.4653 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 3.8178 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 3.9372 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 2.1319 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -2.2248 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 2.3755 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 3.3268 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 0.0334 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 -0.0230 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -3.2087 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.9557 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -2.3197 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9506 -2.3542 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 -3.5185 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 61250101 > 0.8 > 1 54 387 215 401 282 404 449 465 394 406 109 363 320 399 50 438 283 170 456 226 247 292 82 431 265 168 256 172 333 339 393 221 418 166 115 92 121 237 349 146 103 3 105 332 108 472 64 253 110 167 210 155 187 278 20 140 28 305 275 383 454 298 257 279 428 73 432 340 413 71 296 191 244 33 79 75 163 45 246 24 252 128 18 87 184 206 16 212 268 422 309 289 57 7 264 315 139 100 102 219 116 229 193 443 182 335 360 51 178 348 151 49 286 106 436 343 412 288 19 5 407 421 379 356 48 361 227 437 397 93 243 12 186 123 448 308 300 72 464 153 388 233 91 326 334 396 376 207 130 402 192 285 314 316 126 365 358 159 195 125 295 135 369 321 94 310 142 127 136 190 74 260 306 144 222 424 353 44 131 330 175 220 389 66 409 41 451 148 218 6 357 120 261 342 467 95 160 122 137 234 208 375 154 36 415 209 223 90 417 290 450 114 461 429 138 26 352 291 468 8 302 341 251 445 439 21 370 84 199 331 53 88 205 46 188 112 14 201 197 171 225 258 80 232 77 270 10 228 459 440 63 362 86 317 441 119 254 78 249 65 158 434 62 345 143 55 372 245 248 196 263 274 319 34 52 70 236 462 99 211 152 217 463 161 145 198 329 124 458 284 56 39 76 85 101 444 230 364 241 419 147 242 58 386 4 118 359 2 156 294 311 373 37 59 395 133 183 38 61 149 150 262 15 47 323 367 96 13 337 405 68 165 374 347 27 371 23 301 433 416 266 377 250 204 336 174 328 141 453 81 11 83 318 203 313 181 426 30 410 259 272 194 98 327 403 202 398 17 366 104 185 162 273 304 447 368 435 307 423 157 351 97 414 60 43 42 469 460 32 446 299 180 269 325 238 22 169 235 281 107 381 113 89 430 471 271 25 312 129 179 408 392 224 240 173 355 213 427 189 400 164 411 111 31 452 425 117 382 231 293 67 457 455 378 239 346 380 134 29 277 390 40 470 324 322 280 35 200 442 214 9 177 303 384 350 69 391 287 176 216 297 466 385 132 344 338 420 276 354 267 255 > 29 1 -0.28 10 0.57 11 -0.04 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.01 18 -0.15 19 -0.15 2 -0.57 20 -0.15 26 0.37 3 -0.73 31 0.15 32 0.36 33 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 40 0.15 5 0.3 7 0.18 9 0.47 > 7 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 1 11 13 16 17 rings 6 12 14 15 18 19 20 rings > 20 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 03A69A3500000001 > 28.3829 > 35.521 > 11578080 2 18189312646298503692 12553582 1 18193561073322842380 12596599 1 17844269482184673159 13004483 165 17611169478242997944 13931106 250 17612010604527775748 14081887 123 18055330480316860922 14251745 187 17550389978217994258 14787075 74 17698166497397760020 15375462 189 18269284615205616767 18981168 100 11386640746572532593 19026451 147 17983553476213461887 19777482 4 16377730702463510362 20291156 8 18409731729354221302 20442098 301 18202009845140289805 20905425 154 18127974311209250198 21421861 104 18340497762875603745 21452121 199 18269540775429021488 21452121 71 18335135359057549412 21731516 1 18272933872944779111 23184049 29 18341892995644004869 23419403 2 17407055203085769932 23557571 272 17846495890024896122 23728640 28 18198619926607167323 2871803 45 18124881406638897685 7097593 13 18263648363788090239 7471813 234 18268408270068608806 > 389.89 6.92 3.75 1.51 0.8 1.04 0.16 -3.83 -0.26 -1.36 -0.91 -0.05 -0.25 -1.77 > 811.479 > 222.3 > 2 5 10 $$$$