1244933 -OEChem-04192404263D 49 52 0 0 0 0 0 0 0999 V2000 8.4108 -1.3602 0.2418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 -0.3455 -0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 1.4983 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -3.1345 -1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 2.6921 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -0.4577 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 4.2405 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 0.9400 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1422 1.7700 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 0.9963 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 -0.4009 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1810 -1.1487 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6444 1.6148 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4397 0.8121 1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 1.6573 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 -1.0699 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 0.8921 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 -2.5075 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 3.0858 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 -3.4103 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 0.6420 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -4.6855 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -4.4640 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 1.4655 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 0.7592 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 -0.6152 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 1.5080 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -1.2761 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8598 0.8472 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8982 -0.5451 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 2.6887 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 2.0568 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 -1.9662 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -1.5861 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7539 2.6260 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6574 1.6762 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5260 1.0287 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6064 1.7864 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 0.1421 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5263 0.3906 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 -3.1868 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 0.0599 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 -0.0003 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 -5.6459 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -5.1109 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 -1.2231 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 2.5919 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7256 -2.3614 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7775 1.4298 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 24 2 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 19 3 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 20 2 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 M END > 1244933 > 0.8 > 1 327 132 290 12 333 171 306 283 365 310 179 73 384 241 45 364 141 192 378 208 308 328 75 332 356 279 287 266 32 353 300 235 375 85 351 298 249 39 360 194 232 311 259 254 288 404 90 245 243 195 21 318 362 397 260 389 248 63 348 3 295 112 367 330 255 226 222 335 205 376 312 128 116 284 380 403 101 357 61 349 37 185 355 109 59 231 5 142 183 115 148 9 324 22 342 200 97 150 6 119 352 372 269 129 108 263 261 110 11 161 301 56 314 393 274 214 121 345 99 71 182 72 390 382 98 83 395 23 18 170 184 207 58 95 123 326 339 334 340 139 391 307 219 323 305 180 347 120 199 103 379 67 256 343 277 146 186 250 225 138 157 212 329 341 354 297 193 4 229 286 178 363 262 114 84 338 281 385 162 62 91 196 68 292 16 267 96 155 238 124 291 321 14 44 168 158 191 388 377 350 74 31 93 227 117 177 78 144 113 36 247 127 165 102 322 206 136 50 273 299 294 100 387 216 313 154 80 27 169 152 315 140 369 239 81 198 92 40 107 77 201 69 265 13 15 89 156 237 70 251 371 396 149 242 131 320 204 210 49 344 54 303 41 122 164 173 272 213 87 79 42 253 285 296 188 203 302 282 246 135 111 374 38 270 268 82 221 304 392 211 147 60 402 202 133 218 187 94 366 405 126 30 331 346 190 17 361 176 289 359 337 370 386 34 400 151 316 358 2 236 130 399 76 240 215 234 137 383 159 48 52 20 28 43 336 230 278 233 319 317 181 105 118 104 160 106 264 293 29 153 125 55 145 25 223 64 325 209 217 394 26 33 309 398 373 35 172 163 258 275 175 46 51 252 134 401 224 166 244 381 271 189 220 7 19 280 257 8 276 167 174 53 228 86 197 10 66 368 88 47 57 24 143 65 > 35 1 -0.18 10 -0.14 11 -0.14 12 0.42 15 0.07 16 0.36 17 0.39 18 0.09 19 0.48 2 -0.56 20 -0.15 21 0.34 22 -0.15 23 -0.01 24 0.42 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.18 4 -0.28 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.62 7 -0.56 8 0.28 9 0.14 > 5.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 8 13 14 hydrophobe 5 4 18 20 22 23 rings 6 2 8 9 10 11 12 rings 6 25 26 27 28 29 30 rings 6 6 10 11 15 16 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0012FF0500000001 > 81.5462 > 55.907 > 10050765 1 18194682794701590764 10483366 6 18127393748408306399 10906281 52 18130243613020129716 11135926 11 18337668608669420741 11524674 6 17632576054734157038 12643181 29 18409727374985474434 13911987 19 18263344950877866677 14028597 1 17702676441023370673 14394314 77 18410294692293037857 14790565 3 18410859841633639929 14844126 61 18265332991875051930 14866123 147 18338799030486106179 15042514 8 18336830908797919131 15131766 46 15504657224255540350 15183329 4 18409728439762486264 15361156 5 18042133205826512012 15849732 13 17822011999362152549 15927050 60 18411133632650653119 16628084 112 18263068942772427375 16719943 64 18410292505911954403 17492 89 18048315841124386682 18603816 31 17703495663038410998 19141452 34 18408885174410201156 19301679 30 17831869310010762250 19319366 153 17749105565642862674 19958102 18 18335412457198939380 21133410 171 17187786351533891458 21133410 52 15392023528310841060 21133665 82 18339081485005218390 21781051 124 18042430021978258147 21781055 127 18055945145655481876 22122407 14 16056323941934005152 23559900 14 18268422607007065888 23569917 315 18412267263957480311 249057 3 18408886231209591196 283562 15 18269837523937664897 3004659 81 18260546715513155160 335352 9 18410291410774194756 3383291 50 18411700967543605234 350125 39 18337670810858872353 3610482 184 17896053173371326294 4015057 19 17844795074375339121 4017518 198 18202003201211895382 4073 2 18264205993278890712 44062 13 18339644550854093730 4408954 64 16013289147291700363 5104073 3 18269270330824976856 513202 73 18044386152043824235 559249 180 18410854378055223342 58260988 521 18113913654283394267 59755656 520 18409442596656355719 6138700 20 18410572877598521509 6371380 46 18343577434662728272 6669772 16 18271528589673967503 70251023 43 17473540734393245963 7226269 152 18059860553959249993 999808 66 17894923927030566282 > 585.82 17.85 4.88 0.84 30.25 4.83 -0.17 -3.41 -2.16 -4.07 0.49 -0.78 0.32 -0.35 > 1278.243 > 320.4 > 2 5 10 $$$$