150775 -OEChem-06201302163D 49 50 0 0 0 0 0 0 0999 V2000 2.5093 1.9815 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 2.0198 0.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -3.9126 -0.3561 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6152 -3.9451 -0.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 -3.0341 0.9619 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -2.9699 1.1812 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 3.1797 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 3.9742 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 3.9903 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 3.1972 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 3.1931 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 0.9246 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 0.9243 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 -0.3814 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 -0.3593 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 1.1554 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 1.0933 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -1.4564 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 -1.4738 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 0.0804 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 -0.0211 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 -1.2254 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 -1.3047 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 -2.8181 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 -2.8123 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 2.9004 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 2.2486 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 4.9223 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 4.2131 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 4.2749 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 4.9134 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 3.0229 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 3.7992 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 2.9601 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 3.7977 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 -0.5317 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -0.4613 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 2.1543 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 2.0741 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 0.2603 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 0.1109 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 -2.0235 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0376 -2.1354 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3612 -4.8553 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 -3.8371 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 -4.8708 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 -3.9147 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -4.0471 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -3.9755 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 24 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 25 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 24 2 0 0 0 0 5 48 1 0 0 0 0 6 25 2 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 150775 > 1 > 1 14 43 32 369 3 34 264 333 173 33 111 290 130 247 58 187 9 65 329 19 107 348 235 204 211 6 335 18 370 251 139 134 81 381 10 17 389 213 25 365 11 352 12 63 347 307 44 375 121 131 200 8 164 162 141 304 4 218 192 186 221 359 360 64 105 89 2 324 278 399 102 233 148 183 229 405 100 331 155 127 149 388 223 423 5 300 256 153 45 15 252 249 228 246 351 354 136 325 103 340 159 126 217 398 179 380 118 201 236 83 392 215 135 296 265 101 52 125 119 51 112 371 13 152 363 90 77 104 142 273 274 98 78 395 415 170 140 66 421 50 180 302 268 397 293 21 55 108 209 53 86 196 88 154 7 222 150 356 297 279 245 67 193 59 57 220 385 225 280 54 171 160 30 151 285 401 377 145 184 396 177 338 234 292 28 167 133 120 326 62 31 238 70 68 166 182 73 315 276 216 188 413 29 97 253 80 74 42 109 230 358 191 48 85 56 75 214 224 71 337 165 206 203 156 410 47 334 137 319 60 158 208 282 240 106 417 82 332 175 113 123 72 128 303 207 20 144 288 255 260 357 185 117 199 402 301 226 291 202 387 241 258 314 266 61 22 198 342 248 69 239 349 287 284 419 99 129 270 227 92 168 114 115 169 367 328 189 271 400 76 355 323 35 412 231 174 382 281 283 232 116 318 394 147 46 373 361 219 212 344 259 330 269 308 178 79 94 294 23 420 163 194 299 172 341 237 362 49 345 403 16 267 242 372 320 379 275 310 404 195 143 205 386 24 41 146 122 124 93 38 409 286 261 210 39 384 376 87 110 254 250 181 374 277 408 36 263 197 244 312 27 40 391 350 378 383 26 243 132 84 346 306 298 313 343 37 321 138 176 322 411 368 289 95 406 161 262 309 91 257 305 317 339 295 418 157 96 422 414 327 390 316 353 366 407 311 393 272 190 336 364 416 > 36 1 -0.36 10 0.28 11 0.28 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.41 25 0.41 3 -0.85 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.85 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.85 6 -0.85 > 10 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 3 3 5 24 cation 3 4 6 25 cation 6 12 14 16 18 20 22 rings 6 13 15 17 19 21 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00024CF700000001 > 83.1307 > 50.832 > 10928967 22 18269010716456394100 11136131 41 18262508330309538696 12038231 1 18193838141441509289 13122387 1 18410011073863402153 1361 2 17403174197786470075 14251757 5 18337116652724234764 14866123 147 18198909111377988569 14931854 50 18335983073378788198 15320467 1 18410856559639822063 15352361 1 18412824694075786924 15721738 15 18047158940058900999 19930381 70 18049721012378188675 20775530 9 18343584036043338385 23379529 103 17695636147875069486 23559900 14 18339915034698160297 3146121 3 18266455396934198594 3246872 21 18340484577320827638 325973 47 18266461099183724039 3729539 64 18335972096407802029 4280585 95 18335973229836524120 463206 1 18410301289262460824 474144 1 17390496407599928163 5309563 4 18196376042217592535 6433294 58 18410572868755600168 66674814 147 15462652834742223359 > 482.83 11.49 6.25 0.97 0.36 0.7 -0.1 -5.54 -3.65 -0.06 1.07 -0.09 -0.22 0.27 > 1008.125 > 273.5 > 2 5 10 $$$$