4566 -OEChem-05241302243D 50 53 0 0 0 0 0 0 0999 V2000 5.6167 0.7380 -0.0723 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 0.5111 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 -0.0970 0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 1.5790 -1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -1.1261 -0.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5111 -1.9122 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 -3.5080 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -2.7251 0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 -4.0165 0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 1.7136 1.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 2.8551 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 3.1446 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 3.9221 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 4.5538 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 5.3299 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 5.6109 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 1.4612 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 -0.8101 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 -1.8398 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 -3.1587 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -2.4378 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 -3.2357 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -1.9065 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 -0.2793 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -2.3003 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 -0.6954 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 -1.4878 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 0.1170 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 2.8832 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 3.0309 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 2.4246 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 3.7414 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 3.8544 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 4.7472 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3372 4.6268 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 5.4478 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 6.0669 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 6.6010 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 5.6350 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 1.3924 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 1.2732 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 -1.1340 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -3.7003 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8837 -3.5600 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1279 -3.2386 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -0.3698 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 -1.8128 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 1.0521 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 1.5564 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 2.6998 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 5 18 2 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 20 1 0 0 0 0 9 22 2 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 4566 > 0.8 > 1 436 262 313 123 16 320 185 335 214 12 188 416 435 6 128 3 255 377 129 75 66 67 22 301 136 384 406 65 158 378 414 381 19 324 279 296 295 404 303 111 223 53 220 119 311 18 250 178 154 374 207 336 215 138 157 278 82 28 444 228 387 243 304 217 89 29 38 397 394 283 206 238 319 359 225 72 317 373 259 104 51 417 386 356 249 407 47 399 201 307 148 431 13 442 70 203 229 401 117 421 239 73 392 227 156 269 371 305 143 113 329 323 21 46 330 345 398 315 78 434 297 23 286 349 31 109 300 429 420 370 45 340 155 430 368 322 310 426 212 10 163 159 321 146 71 337 105 193 99 327 338 145 43 103 268 5 445 298 151 366 428 37 135 432 372 189 216 95 293 162 252 332 393 253 244 380 260 165 382 174 124 425 403 219 96 333 30 8 354 26 409 423 39 316 122 294 233 347 88 427 438 64 440 292 137 108 24 299 205 17 231 94 87 410 169 289 309 287 74 433 69 290 149 251 171 363 275 167 395 272 57 55 184 190 365 79 133 396 389 385 150 177 400 291 93 346 282 110 402 280 388 302 125 164 170 422 114 59 140 209 413 84 411 342 245 141 266 218 308 240 15 61 246 121 186 234 285 42 58 331 2 437 343 412 118 358 351 116 357 379 204 221 267 248 258 270 112 81 265 202 181 68 339 194 306 41 369 281 352 276 49 180 175 439 63 247 241 344 83 106 326 198 77 191 127 120 254 441 261 172 132 35 131 222 187 274 195 102 160 161 383 173 176 126 196 9 235 192 284 134 334 183 271 48 236 166 182 312 277 85 54 355 60 418 350 230 92 32 200 375 211 14 353 44 390 20 4 257 208 153 364 80 147 224 408 424 197 264 40 314 237 391 362 76 199 361 34 50 415 256 100 273 33 360 213 263 232 405 101 152 62 52 328 91 142 97 56 115 325 86 318 288 341 242 179 168 348 210 36 419 11 98 139 367 226 90 27 130 144 376 25 107 7 443 > 31 1 1.45 10 -0.98 17 0.28 18 0.39 19 -0.15 2 -0.36 20 0.48 21 0.72 22 0.04 23 0.1 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.65 4 -0.65 42 0.27 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.42 5 -0.62 50 0.42 6 0.03 7 -0.57 8 -0.6 9 -0.57 > 7.2 > 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 3 6 9 22 cation 4 5 7 8 21 cation 5 6 9 19 20 22 rings 6 11 12 13 14 15 16 rings 6 23 24 25 26 27 28 rings 6 5 7 18 19 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 000011D600000001 > 50.6929 > 55.971 > 10050765 1 18338517431640912118 10411042 1 18266741479365981719 10670039 82 18334869346422060452 10937287 8 17978791212254003017 11059845 2 17904733645868431082 12107183 9 17902220119169545210 12788726 201 18264221346779645566 138480 1 15960614319368149573 13965767 371 17609218948630767822 14363568 33 17398404498901129419 14394314 77 18193849364471381965 14790565 3 17979356352920541121 14937079 2 18049441749837721063 15320467 1 18338516322721997032 15400415 2 17906170651532125908 15419008 145 18265315353515071072 15419008 47 18058451083595821640 15961568 22 18123752225841329180 16087824 20 18410856539562853445 19319366 153 17550375242602783913 19427546 62 17834115243404866921 19611394 137 17609505178132014378 20238998 120 18267582580444587503 21033650 10 18190768413205912334 21049683 271 17826799441115972375 21796203 349 17685250491467002795 23559900 14 17834106825448522699 23845131 108 17759526574000478537 283562 15 18407755941614628691 469060 322 18338249265664818729 5309563 4 18195807603237996629 57527585 21 18200014192802147679 6004065 56 17906726265306242399 6371009 1 17904457637609847909 653340 110 18411414012499653144 6700243 42 17841748302158905422 7808743 9 18338797797724432160 79837 15 18120655734703680891 9777508 108 18339355254557275440 > 532.58 12.06 8.05 0.85 18.93 6.71 0.04 3.53 1.15 -14.83 0.53 0.45 0.51 -0.96 > 1136.65 > 295.4 > 2 5 10 $$$$