51359915 -OEChem-03282415333D 54 57 0 1 0 0 0 0 0999 V2000 2.3641 2.0162 0.0384 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 2.6765 1.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 2.4184 -1.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 0.2991 0.2664 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.1778 0.2600 -0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 -0.3994 -0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 0.6454 0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3961 -0.0467 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.3787 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 -0.3812 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 1.9762 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7349 -0.7108 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 -0.4998 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 -0.7847 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 1.2950 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 -1.0310 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 0.8907 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 -1.4348 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 0.2237 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -1.8796 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1999 -0.5185 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -2.6206 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0865 -2.0154 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 0.7398 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4062 1.0136 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -0.6403 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.2742 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.2364 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 2.0256 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 2.8481 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6179 -0.0919 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8561 -1.7243 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4188 -1.3725 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1785 0.2617 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 -1.8608 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3200 -0.6284 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9118 2.2413 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 1.4860 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -0.9975 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 -1.8312 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0521 1.2788 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 0.1887 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 -2.0525 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 -2.3362 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 0.8514 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 1.6808 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 -2.3777 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 -1.6229 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0505 -0.1059 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4043 -0.3580 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9831 -2.5841 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 -3.6775 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9894 -2.5252 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0286 -2.1830 1.4183 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 4 1 0 0 0 0 1 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 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 19 1 0 0 0 0 10 20 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > 51359915 > 0.8 > 1 240 55 376 374 316 190 90 79 304 142 130 344 153 67 388 367 318 95 178 382 54 365 134 98 192 165 205 345 356 362 216 226 305 120 252 234 375 233 176 349 317 211 336 136 44 278 114 286 160 391 331 369 325 92 228 212 71 197 146 288 371 270 370 168 364 232 311 385 129 147 169 308 274 324 262 360 110 113 89 194 238 243 108 181 293 314 389 38 196 354 279 91 352 266 74 340 239 183 222 223 100 326 224 267 189 206 94 102 49 335 348 393 299 306 171 57 373 359 350 132 162 72 164 361 236 131 297 231 268 328 204 363 300 124 21 230 214 321 357 322 76 159 188 85 40 182 355 271 381 154 104 248 272 184 141 294 156 327 339 186 42 173 319 338 167 155 395 320 283 39 117 96 264 97 56 220 284 392 275 28 292 158 61 241 191 378 15 309 201 43 217 219 138 258 203 144 277 334 35 377 143 64 63 48 29 210 58 337 261 198 380 313 111 242 139 123 177 122 126 259 150 269 69 229 118 106 16 180 157 70 249 250 251 202 276 296 103 303 384 307 330 287 80 245 24 394 161 213 14 235 281 227 112 127 75 209 291 195 115 253 390 26 255 12 398 332 329 119 199 273 135 358 372 149 333 285 140 53 30 200 351 342 18 347 105 208 78 263 151 77 31 46 22 66 260 101 295 93 179 137 175 52 289 152 5 290 99 51 10 366 187 315 81 19 65 60 45 237 7 254 121 88 68 257 207 116 62 265 41 246 368 23 86 2 280 170 107 11 312 32 379 9 218 282 298 148 172 6 215 225 47 17 174 323 386 36 185 383 145 353 301 397 221 244 50 302 84 128 133 193 310 256 59 341 87 20 83 125 33 247 34 37 13 109 396 25 343 163 8 166 27 82 346 3 73 4 387 > 23 1 1.33 10 0.36 11 0.11 12 -0.2 13 -0.2 14 0.37 15 0.27 16 0.27 17 0.27 18 0.27 2 -0.65 25 0.1 3 -0.65 31 0.1 32 0.1 33 0.1 34 0.1 4 -0.85 5 -0.81 6 -0.81 7 0.27 8 -0.19 9 0.36 > 7.8 > 7 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 cation 5 1 4 7 9 11 rings 6 10 19 20 21 22 23 rings 6 5 6 15 16 17 18 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 030FB0AB00000001 > 47.1176 > 35.54 > 10411042 1 18266740174423696514 12166972 35 18272088300936957489 12236239 1 17775564269082029351 12516196 113 18343579616954123946 12616971 3 17988918998851888677 12623949 98 17559120874528843070 13073987 5 18341610361258155008 13533116 47 18342457066641958241 13673619 4 18261112941576966900 13685833 64 18408323271996367699 13955234 65 18340202015839119760 14170010 4 18411134753741618600 14251757 52 14189282808078474858 14251764 18 18202566176749600259 14341114 176 18412262835016996399 14350574 20 18259703393635003981 15183329 4 18411696587045864391 15352361 1 18411134698091737974 17980427 26 17556277794635504140 19141452 34 18272646887488461943 20645477 70 18334009514769036284 21049683 271 18335707156960936956 21130935 74 18201998867394415251 21150785 3 15719398329927871006 21267235 1 18408889516157907151 21315759 40 18060420244749755503 21365058 113 17240773882248083453 21682296 61 18408327666607774019 21781051 124 17531830033696467011 21792934 111 18342450440404466369 221357 26 18334573525247089828 2303208 19 17603873325592941035 23081809 10 13045930318987459461 23522609 53 18125751030564869105 23559900 14 18335415828495097585 25147074 1 18270698501049224488 28498 318 18408882911389710655 3004659 81 18187362138287021148 3178227 256 18408610249079736795 335352 9 18410855481803868039 3421961 26 18341607136154583456 3472631 163 7997678818672503370 34797466 226 16298674983397673077 350125 39 18411138017822110253 4073 2 18189054368276283819 46194498 28 17676205788584103004 465052 167 18341896273010078550 5104073 3 18201149937153795112 59682541 35 18340475722037130650 59755656 215 17749105574248510691 8863177 126 18041289871470433971 9709674 26 18262517129605569658 > 450.5 18.52 2.46 0.87 20.14 0.66 -0.11 -9.88 -2.39 -3.9 0.05 0.37 0.19 0.24 > 909.68 > 265.4 > 2 5 10 $$$$