69766333 -OEChem-04232403583D 46 47 0 1 0 0 0 0 0999 V2000 -0.5177 -0.2529 -0.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 2.8265 1.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 2.0850 -0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -0.5077 -1.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 -1.2777 1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7023 0.4983 -0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -0.4999 -0.4072 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6198 0.6092 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 1.8271 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 1.5902 0.8201 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1342 -1.9086 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 1.2114 0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5923 -2.3876 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5782 -0.2283 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.2461 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 -1.3076 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 -0.6974 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 -0.3813 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 -0.7509 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 0.2840 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9565 -0.4553 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 0.5796 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3828 0.2099 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0689 1.1801 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 -0.4809 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 0.2503 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 0.9543 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 2.6362 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 2.2156 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 0.8558 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 -1.9579 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -2.6298 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 1.3650 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 -1.8757 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 -3.4482 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -2.9731 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 -1.2674 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 3.0133 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 1.9234 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 -1.2699 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 0.5900 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6732 -0.7456 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 1.0979 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1534 1.3281 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8542 0.5762 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6121 2.1742 -1.3610 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 3 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 > 69766333 > 0.8 > 1 58 233 354 154 329 179 381 286 75 348 384 272 139 314 247 218 35 128 120 262 167 375 56 316 383 349 363 18 287 222 334 115 102 290 378 386 220 122 39 264 299 268 275 51 108 401 44 121 66 34 71 181 346 141 337 3 81 199 229 330 291 195 74 197 69 223 160 92 10 131 47 311 45 166 201 407 385 410 301 171 127 168 15 360 84 30 22 111 328 306 60 359 194 234 87 373 402 392 136 132 86 161 89 382 249 240 406 106 184 50 276 293 2 271 313 28 135 283 231 256 185 341 242 114 365 29 353 395 116 54 258 369 153 307 246 155 200 24 152 371 38 288 83 90 207 208 213 270 391 73 32 130 165 67 308 230 189 216 46 95 250 284 143 253 25 295 125 205 52 388 362 400 68 279 310 173 331 241 183 282 236 11 259 55 140 100 294 40 325 43 182 172 63 112 355 4 263 227 61 107 215 327 245 351 372 285 323 7 398 244 48 304 196 91 109 387 368 217 19 148 350 9 104 170 62 204 344 356 237 396 322 298 14 164 156 399 239 72 76 364 203 31 177 336 17 64 379 296 394 142 221 326 103 358 186 175 65 126 211 390 8 357 408 144 280 192 340 269 53 178 343 190 124 26 273 176 297 345 138 265 366 224 163 188 16 97 149 376 59 317 277 367 117 260 123 374 159 257 393 49 352 309 80 33 21 88 320 27 254 174 389 82 377 361 146 193 335 105 319 94 12 347 212 226 255 251 118 312 134 113 380 36 302 101 180 206 70 77 409 79 333 342 219 93 370 232 243 274 191 338 110 248 162 318 235 5 169 78 267 315 13 303 202 404 42 23 278 119 85 129 321 20 157 187 158 281 300 210 133 266 261 98 289 405 151 41 324 305 145 147 252 292 137 209 96 339 150 6 99 397 57 198 403 225 238 37 214 228 332 > 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 > 0 > 1 > 0 > 1 > 31 > 04288CBD00000001 > 70.8472 > 40.61 > 11045977 3 18333737913738101154 12011746 2 18410583868625839782 12166972 35 16773801376820194856 12236239 1 16845575296842390375 12403259 415 18186807993385633499 12838862 33 18272357703762782224 13402501 40 18260266343319666293 13533116 47 18411697651833731027 13583140 156 18268995456501038051 13617811 41 14836401437599968265 13878862 14 18339622499832711060 14170010 4 18411699867983932815 14251764 38 18336267847218137349 14528608 73 18059855094812924431 15183329 4 18131350770465269497 15799311 1 11314323719757728233 17349148 13 16917076554912762858 19377110 9 17418105317100367467 20157964 124 18413387627276041823 21033648 29 18114174280734768361 21033650 10 15410355289890131779 21344244 78 18126266559894957466 21859007 373 17386554753573486213 22289505 5 18408885109901308496 23559900 14 17894640244398700847 255183 451 17485940640147875534 3411729 13 18260829341372101176 474 4 17988646332589552450 495365 180 18341326777631785170 5104073 3 18261686908933866699 59682541 52 18270669884346107125 59755656 215 18335138665802630869 8272917 22 18413954988282299382 9995097 60 18260268555591612559 > 458.69 15.01 2.28 1.36 19.63 0.32 -0.16 4.34 1.66 -3.68 -0.19 0.37 0 1.57 > 950.974 > 258.5 > 2 5 10 $$$$