22319801 -OEChem-04262401443D 46 47 0 1 0 0 0 0 0999 V2000 -0.5176 -0.2548 -0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 2.8273 1.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 2.0854 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 -0.5074 -1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 -1.2726 1.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7019 0.4994 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 -0.5012 -0.4074 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6197 0.6079 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 1.8264 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 1.5905 0.8191 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1351 -1.9100 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 1.2122 0.3886 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5935 -2.3884 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -0.2277 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 -2.2459 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1032 -1.3067 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 -0.6958 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6788 -0.3817 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -0.7492 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 0.2813 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 -0.4537 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 0.5767 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 0.2093 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0690 1.1786 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 -0.4816 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 0.2492 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.9523 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 2.6354 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 2.2148 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 0.8564 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -2.6309 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -1.9600 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0922 1.3665 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -1.8767 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -3.4492 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -2.9725 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 -1.2658 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 3.0138 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 1.9242 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 -1.2661 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 0.5859 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 -0.7419 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 1.0936 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6115 2.1722 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8555 0.5726 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1533 1.3275 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 14 2 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 22319801 > 0.8 > 1 54 308 362 195 167 5 332 235 87 107 132 145 203 211 97 19 267 156 111 283 29 103 118 296 190 115 89 262 101 42 375 209 337 215 12 321 73 323 102 360 197 69 369 96 137 4 199 94 242 151 241 272 20 253 271 237 48 343 196 155 236 214 150 22 285 37 311 245 34 127 139 263 33 216 17 53 84 238 191 349 186 49 294 51 274 74 88 366 116 147 208 98 380 269 67 229 153 160 330 35 392 239 302 149 265 261 319 140 363 172 187 248 327 192 165 240 351 40 52 46 307 59 109 119 292 174 65 372 45 62 257 306 99 134 179 133 270 385 316 379 220 2 361 114 144 175 246 25 376 231 370 26 106 194 252 31 92 289 183 161 138 336 71 317 374 36 314 83 122 298 260 148 350 365 287 217 256 152 368 293 95 202 60 230 255 90 24 275 297 313 353 188 157 377 300 13 68 113 299 342 39 326 264 391 279 64 348 146 121 222 135 329 108 355 312 9 184 159 359 21 126 210 354 286 204 93 259 234 249 322 41 28 130 131 387 338 201 266 223 104 81 206 284 57 227 207 344 162 328 110 303 295 258 77 23 373 226 43 221 47 212 225 325 386 10 80 180 352 7 38 117 288 228 339 66 158 200 129 3 169 82 301 324 14 124 56 63 182 273 346 243 32 171 86 345 164 143 251 384 254 331 170 100 318 120 290 61 78 125 178 205 8 72 309 16 340 18 177 141 320 27 334 364 58 233 277 304 305 168 244 142 333 291 388 75 224 30 55 112 357 11 193 166 105 310 347 85 15 378 281 44 76 247 91 70 50 123 382 163 358 185 315 189 371 181 356 341 128 282 280 367 79 176 173 250 389 136 218 6 381 335 268 154 232 198 383 390 219 276 278 213 > 29 1 -0.43 10 0.28 12 0.34 13 0.14 14 0.49 15 -0.29 16 -0.14 17 0.63 18 0.09 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.28 3 -0.68 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.36 7 0.28 > 5.4 > 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 18 19 20 21 22 23 rings > 24 > 0 > 3 > 1 > 0 > 0 > 1 > 31 > 015492B900000001 > 70.8501 > 40.61 > 11045977 3 18333737913759206674 12011746 2 18410583868631114534 12166972 35 16773801376825469608 12236239 1 16845575296847665127 12403259 415 18186807993385633499 12838862 33 18272357703762782224 13402501 40 18260266343330222293 13533116 47 18411697651833731027 13583140 156 18268995456506312803 13617811 41 14764344934478413377 13878862 14 18339622499822168060 14170010 4 18411699867983932815 14251764 38 18336267847218137349 14528608 73 18059855094812924431 15183329 4 17988641866446284241 15799311 1 11314324819269356025 17349148 13 16917358029889473514 19377110 9 17417823846413355867 20157964 124 18413387627270767071 21033648 29 18114174280734768361 21033650 10 15410355289890131779 21344244 78 18126266559900232218 21859007 373 17386554753573486205 22289505 5 18408885109901308496 23559900 14 17894640244414538087 255183 451 17485940640153150286 3411729 13 18260829341372101176 474 4 17988646332594827202 495365 180 18341326777631785170 5104073 3 18261686908933873187 59682541 52 18270669884340825853 59755656 215 18335138665802630869 8272917 22 18413673513305588734 9995097 60 18260268555591612559 > 458.69 15.01 2.28 1.36 19.64 0.32 -0.16 4.34 1.67 -3.69 -0.19 0.37 0 1.57 > 951.001 > 258.5 > 2 5 10 $$$$