2586424 -OEChem-05211312363D 36 38 0 0 0 0 0 0 0999 V2000 6.1565 1.0623 0.7137 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2568 1.4029 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 0.1501 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -1.4844 0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9419 -1.7705 0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 2.1961 -0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 -1.3435 0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 -0.3945 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 0.9533 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 0.1389 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 -0.8068 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 1.8955 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 1.4879 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2281 0.5234 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 -0.2835 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0068 -0.9727 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 0.7553 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 -1.0389 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 0.2458 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 0.9854 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -1.3861 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 -1.9804 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1300 -0.3356 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 -1.8627 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 2.9464 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 2.2549 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4387 -2.3294 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1786 0.7622 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3469 0.7432 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 1.4874 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 1.2317 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8768 -2.3551 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -2.8686 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 -2.3219 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 -1.5186 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1651 -0.3222 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 2586424 > 0.8 > 1 36 54 101 135 195 175 237 280 208 372 80 258 407 64 114 226 261 318 338 401 86 351 300 222 377 393 296 218 360 177 294 302 13 289 412 392 137 159 339 27 400 72 35 73 381 3 298 204 417 220 231 71 157 193 30 402 274 363 184 155 252 268 90 132 270 34 308 53 76 61 299 162 106 233 374 279 224 250 171 146 33 107 257 287 179 378 413 282 346 303 152 99 108 98 50 340 42 223 278 337 17 166 62 160 37 206 373 197 272 173 4 391 379 365 11 85 141 314 285 69 301 43 58 418 286 185 329 103 214 403 31 330 348 125 15 384 210 105 96 59 120 328 48 7 170 150 57 82 255 32 260 419 367 87 91 95 55 51 336 176 172 277 2 387 41 111 119 46 376 84 147 181 230 121 192 234 169 291 5 18 225 362 156 116 40 52 283 267 70 254 47 249 246 265 79 100 164 118 189 347 112 174 167 396 151 421 94 342 217 65 399 201 388 89 408 248 110 242 264 133 20 398 345 420 383 165 190 354 309 290 404 370 212 142 235 194 343 317 66 168 56 410 182 129 12 253 389 386 16 251 39 409 63 144 77 188 149 109 74 134 67 243 117 316 281 209 136 415 293 153 321 122 364 38 256 68 269 178 306 273 382 44 163 78 200 6 14 203 295 124 319 158 406 23 8 202 350 416 143 358 334 292 145 21 104 352 199 102 276 187 335 205 161 275 83 130 357 405 288 297 92 22 266 322 390 113 97 9 394 196 219 127 28 180 361 227 221 240 126 344 380 148 395 310 45 311 263 207 244 259 355 245 333 238 397 320 139 26 128 211 10 312 359 241 375 262 325 239 353 29 191 371 123 414 140 369 366 349 356 138 324 326 247 332 305 213 236 331 215 368 81 323 327 304 232 229 315 24 411 115 88 25 183 341 93 198 19 284 216 49 75 154 131 60 186 307 385 228 271 313 > 29 1 -0.08 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 0.34 15 0.42 16 0.57 17 0.34 18 -0.18 19 -0.05 2 -0.36 20 0.81 21 -0.15 22 0.18 23 -0.11 24 0.15 25 0.15 26 0.15 27 0.37 3 -0.43 32 0.15 36 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.55 8 0.12 9 0.08 > 5.6 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 18 19 21 23 rings 6 2 7 8 9 14 16 rings 6 8 9 10 11 12 13 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0027773800000001 > 58.0198 > 40.631 > 10 15 18339634634148887872 11315181 36 18342740719868721057 11524674 6 16917349255677886223 11991303 11 14634881871848837603 12166972 35 18040438810430941500 12236239 1 18113056042912347092 12516196 113 18273494572509566624 12616971 3 17274815887246157148 12916748 109 18408603652289187376 13073987 5 17917151598500532936 13288520 33 18408604769286528973 13533116 47 18412828023228984888 13685833 64 18410857663836748850 13862211 1 18335703866540363661 14251732 16 18342175578880422922 14251764 18 18260268564492803108 14341114 176 18413110554656744180 14933364 13 18413108359722701664 15048467 5 10015866478777337618 15183329 4 18186801357587321362 15419008 42 17981599369156432684 15716309 27 18201999941135654583 17844677 252 18410581677517512748 18222031 100 16732701666412522372 18335252 98 18412830217603663466 18681886 176 18335978744236590744 19489759 90 17749108881283306545 21130935 74 18272090474359278914 21150785 3 16153713141214006806 21267235 1 18408046212240567689 21315759 40 16298383561271358514 21315763 129 18409167696953133460 21623969 137 17917714586977051078 220451 1 14764626404574574876 23035841 295 18260550030742325291 232437 2 18335420150651372106 23402539 116 18412258445655528101 23522609 53 18121250698795882541 23536379 177 18413107251552424736 23559900 14 18410287042776779729 23569943 247 17679576736790634970 3004659 81 18260832592651970116 3383291 50 17968382350781357995 34797466 226 17489594489433312548 3545911 37 18342738507780974868 4073 2 18041564753920089554 4214541 1 18410012113303711276 4325135 7 18341893000434811991 4340502 62 15913332394601416916 5104073 3 18200594687781277840 59755656 215 18260267421541320698 59755656 520 17312819398864634163 7226269 152 7925639912496430639 9996256 80 18411418423277864283 > 442.85 20.26 1.94 0.7 2.13 0.04 0 -4.49 2.28 -0.06 -0.2 0.39 -0.03 0.84 > 951.898 > 244.8 > 2 5 10 $$$$