52999 -OEChem-10191919513D 41 42 0 0 0 0 0 0 0999 V2000 2.3898 0.0007 1.8155 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 -1.0370 2.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 1.0455 2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 2.0071 -1.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 2.1086 -0.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -1.1876 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 -2.2250 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 0.7322 1.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 0.9103 0.7485 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 1.6405 0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 -0.6969 0.1338 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 0.0175 -0.5383 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 -0.7585 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 -0.0011 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -2.1504 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -0.6355 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -2.7849 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 -2.0274 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 1.4543 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 0.0342 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 0.6012 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 1.2717 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1676 -0.9143 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 3.4365 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6543 2.3665 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5434 -3.2082 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -2.7684 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 1.7596 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -0.0565 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -3.8686 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 -2.5214 -3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 1.9029 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6179 2.1274 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7997 2.4925 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3041 3.3161 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 3.8577 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 3.8178 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 3.7230 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 -4.1903 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 -3.0828 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 -3.1876 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 20 1 0 0 0 0 8 28 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 32 1 0 0 0 0 10 21 1 0 0 0 0 10 22 2 0 0 0 0 11 21 2 0 0 0 0 11 23 1 0 0 0 0 12 22 1 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 22 25 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 52999 > 0.8 > 1 319 452 251 153 169 437 285 56 279 438 155 150 26 300 441 164 254 411 333 39 258 95 327 419 137 92 265 424 443 264 309 440 335 84 62 349 205 338 89 129 215 375 446 237 156 377 382 197 217 40 435 364 226 163 447 381 214 445 280 263 357 358 365 63 410 308 177 388 190 432 305 412 282 460 302 193 126 34 345 51 456 152 431 168 422 404 350 393 13 195 421 162 108 55 316 269 320 201 143 112 408 244 371 232 221 66 139 367 127 343 369 273 59 200 144 286 390 241 228 130 218 455 395 160 60 287 307 37 376 203 158 110 198 351 402 42 234 392 442 248 366 380 122 196 417 88 64 210 383 85 414 301 450 132 397 261 54 100 359 407 194 426 314 176 206 140 354 80 209 48 118 178 175 260 363 361 101 159 325 284 275 330 306 257 2 107 96 146 18 339 384 147 90 329 356 202 268 292 165 81 370 145 173 157 31 247 276 449 220 52 86 294 448 102 235 212 353 191 297 171 323 322 133 181 271 83 252 429 406 321 379 99 204 65 36 135 189 418 433 462 74 180 93 318 109 35 184 166 352 154 372 296 439 9 128 12 199 41 211 337 29 423 20 341 236 125 326 225 213 174 170 459 11 281 303 324 91 3 224 192 75 454 208 427 293 30 413 290 312 49 94 69 362 115 219 25 53 315 14 256 71 246 243 374 179 430 111 348 222 186 45 289 415 416 401 47 313 453 131 311 82 124 119 274 283 167 87 183 405 238 425 8 299 331 328 17 223 387 409 394 134 242 76 355 207 240 267 117 105 403 288 278 231 317 420 182 68 461 436 72 304 216 70 4 346 398 10 245 142 386 373 399 444 250 310 434 270 233 123 16 428 138 334 50 141 24 396 340 262 136 44 332 98 239 458 106 19 78 113 227 291 249 385 5 230 120 38 28 295 104 57 21 32 253 67 43 400 46 151 114 161 298 116 6 73 79 360 188 272 389 391 336 378 255 148 229 103 121 172 463 187 451 277 7 185 23 259 27 344 149 97 77 368 61 33 15 457 58 342 266 347 22 > 32 1 1.45 10 -0.62 11 -0.62 12 -0.62 13 -0.01 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.65 20 0.87 21 0.74 22 0.48 23 0.7 24 0.28 25 0.14 26 0.28 27 0.15 28 0.42 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.37 4 -0.43 5 -0.57 6 -0.57 7 -0.36 8 -0.79 9 -0.55 > 8 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 3 10 12 22 cation 3 11 12 23 cation 6 10 11 12 21 22 23 rings 6 13 14 15 16 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0000CF0700000001 > 57.1197 > 51.734 > 12363563 72 16128377012959724395 12596599 1 18409736131780037281 12616971 3 17458615688784753073 12670546 177 18336265742635968495 13583140 156 17632569491960720549 13617811 41 18266167530639508903 14363568 33 16172019232728869891 15210252 30 16371311942801786860 17980427 23 18120625150241923688 20645477 70 16917060057996210659 20775530 9 16838849412306564398 22393880 68 18411147939027597102 23419403 2 17554020180062808474 23557571 272 18272080630304305609 23559900 14 18271526411924425223 238 59 18118985808369239044 3004659 81 18271806757240561687 312425 83 18408892823530684237 4280585 95 18267311924422508758 513532 50 18408039594402924248 5895379 119 18408880758941214864 633830 44 17458068140431074331 960060 61 17846778477403229437 9709674 26 18335995266938939367 > 478.8 11.24 3.4 1.9 14.95 0.15 0.74 -0.53 -3.62 0.04 -1.45 -2.79 0.19 0.47 > 998.714 > 271.7 > 2 5 10 $$$$