67244661 -OEChem-03282410263D 40 42 0 1 0 0 0 0 0999 V2000 1.2118 2.3148 0.6272 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 -0.0143 -0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 -1.5997 -0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 0.4621 -0.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 2.5954 0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -0.3595 0.6812 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7569 0.6265 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -1.3205 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 -2.2369 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 0.2613 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 0.7755 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 1.5164 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 1.4400 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 0.5697 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -0.8177 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 1.1602 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 -1.6146 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8873 0.3632 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8486 -1.0241 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -3.0978 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -0.5971 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 0.9809 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 1.4943 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 -1.1793 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -1.8089 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -2.5180 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 -3.1623 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 -2.2396 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 0.5099 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9039 -0.4241 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 1.1821 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 1.0485 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 2.4458 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 -1.2783 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 2.2396 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 0.8230 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5631 -1.6338 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4746 -3.4071 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 -3.4487 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 -3.5978 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 28 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 67244661 > 0.6 > 1 299 234 167 360 369 50 374 92 459 304 28 160 27 396 405 263 267 206 94 331 286 445 277 63 345 328 348 184 151 384 414 174 412 192 175 426 418 270 349 238 255 147 178 382 462 109 385 164 23 365 89 440 239 460 430 232 438 295 48 284 222 11 287 86 188 297 388 256 448 44 354 355 274 74 190 376 64 66 383 381 62 293 236 435 441 370 129 35 22 53 404 111 391 65 149 399 68 362 371 442 338 363 159 237 42 55 294 446 24 411 306 130 108 84 29 261 320 110 356 273 161 253 194 16 361 402 233 39 282 451 309 139 454 104 198 138 40 296 249 357 366 409 202 455 432 173 215 73 120 398 135 133 219 99 101 285 458 390 168 171 334 98 122 400 427 377 332 213 195 199 105 205 83 166 227 183 246 163 165 397 329 144 229 259 100 319 254 292 422 395 368 187 407 289 406 379 327 142 431 283 262 258 132 337 140 416 421 146 302 19 452 177 72 125 415 457 218 434 288 333 41 425 436 33 126 58 450 193 343 394 423 410 127 141 353 4 9 456 119 389 303 204 429 123 346 307 217 203 413 18 433 158 51 350 157 310 340 214 403 461 96 34 325 342 279 216 201 278 245 378 280 61 3 38 131 437 154 386 316 344 367 78 447 14 60 449 305 419 251 49 408 235 335 208 118 231 103 80 266 57 393 260 106 428 8 275 364 301 45 248 47 124 351 242 439 97 155 91 315 281 172 189 145 25 226 453 37 341 116 200 52 76 241 114 375 417 252 36 153 265 291 317 387 250 359 318 143 420 186 321 137 10 59 392 17 326 150 31 128 69 313 336 212 271 290 43 54 191 324 5 180 443 90 210 32 230 347 170 244 197 243 268 85 6 156 107 372 67 7 196 95 148 20 117 93 26 113 424 15 2 323 182 257 276 380 221 225 401 211 13 21 102 30 162 75 82 207 115 176 312 134 373 314 169 209 358 240 272 152 46 247 224 77 444 81 298 330 269 339 264 70 228 136 223 121 56 12 300 112 87 79 88 311 185 352 179 220 308 181 71 322 > 24 1 0.18 11 0.46 12 0.34 13 0.32 14 -0.14 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.82 20 0.14 28 0.36 3 -0.9 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.51 6 0.27 7 0.37 8 0.37 9 0.27 > 4.2 > 7 1 3 cation 1 3 donor 3 2 4 11 cation 3 4 5 12 cation 5 1 4 5 11 12 rings 6 14 15 16 17 18 19 rings 6 2 3 6 7 8 9 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0402127500000001 > 39.4594 > 35.748 > 10670039 82 10303818678666992594 11014199 57 17693931199993109958 11370993 144 17917153780032741079 11552529 35 17917423298052991727 11796584 16 17967525740532465033 12107183 9 18340782459763744841 12596602 18 16917066697984274962 12633257 1 18200607968384600419 12670546 177 12468648230759706649 13103583 49 18130802156769459881 13402501 40 18409450284294835627 13533116 47 18198904911020694379 13544653 18 18409727348392491268 13740256 8 18409448119873645104 13911882 115 18202286888275630270 14123255 352 10807937063372888553 14251751 18 18186520999096405132 14252887 29 17703514316001840004 14341114 176 18272094868084013640 14429380 30 18119808272816036875 146900 427 18059287760447259904 14765038 42 18341627996193451698 14787075 74 18261110816111422032 14790565 3 17690283037824002980 15209289 33 18259989292596932227 15352361 1 18409728491064931183 15527383 91 18272932730362470985 15537594 2 17895195472080110563 15927050 60 17622724645820296884 16110190 28 18341618134996018759 16126227 98 17621593244050403232 17349148 13 16298389020317255304 17492 89 18049443944407766931 17780758 139 18343865519926183033 17834072 32 9655581815923642423 17857418 61 18411133675668085975 1813 80 17603874398643811869 18785283 64 18266452303776991432 19141452 34 18410578375330694703 193927 3 17822021908030818249 200 152 14634869721544709004 20281475 54 18336267937427787861 20403669 9 18408606963561513455 20621476 91 18263062444802724954 20681677 274 18199187472297194121 21033648 29 15482130301213555977 21403212 168 18339369548946824385 21503847 285 14189278379872084258 21673915 165 18410009944398208138 22950370 63 18410298016560457196 23402539 116 15791727464925792844 23402655 69 7925643197550163209 235170 7 13623527931247702043 23559900 14 18337379513313145616 26918003 58 18341045237803569713 2838139 119 9727637189431738922 351380 3 17749390368844213187 3737641 26 18268434542525969978 4325135 7 18041002856138489228 474 4 11743845772268087963 5104073 3 18342734148009504976 5486654 36 18335709381573816763 5924683 9 18059851814207367087 7097593 13 18199192969944873621 7495541 125 18408599293045380368 > 395.52 12.83 2.77 0.97 6.75 0.76 -0.01 5.86 -3.89 -1.1 0.05 -0.45 -0.15 0.5 > 819.917 > 227.7 > 2 5 10 $$$$