71571539 -OEChem-05082413493D 38 40 0 1 0 0 0 0 0999 V2000 3.6620 -2.6427 0.3698 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0602 -2.6299 -0.1688 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -0.2505 -2.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 0.3157 1.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4868 -1.6972 1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 2.1328 -0.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 0.4457 -0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 0.4287 0.3883 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 -1.7750 -0.9861 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0257 -1.5918 0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6904 -0.4460 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8373 -0.1662 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 1.8334 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 2.0789 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 1.3875 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 1.6069 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 0.9005 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 1.1096 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 -0.8825 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 1.0023 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2554 -1.1337 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 -0.0267 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 -2.3434 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0074 -2.0339 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 2.1908 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 2.4009 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 3.1597 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 1.7479 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 0.3078 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 1.7461 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 1.2291 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 2.6812 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 -0.1738 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 1.2666 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 2.1801 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 0.7340 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4037 0.1301 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2611 -3.2945 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 21 1 0 0 0 0 2 38 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 37 1 0 0 0 0 M END > 71571539 > 0.8 > 1 279 4 275 274 284 289 393 220 364 107 154 224 388 339 373 62 271 297 56 338 21 9 16 17 77 343 209 369 359 3 233 140 94 57 305 108 325 30 10 148 362 121 317 390 213 327 11 19 5 143 150 278 391 13 296 14 344 341 295 182 78 135 83 124 25 6 101 112 332 100 363 134 201 7 291 36 97 215 229 273 210 248 385 392 96 368 382 226 324 87 358 366 138 132 380 113 218 228 24 155 235 53 202 303 384 12 282 131 260 355 258 375 340 249 15 172 33 22 241 89 370 302 293 383 187 257 133 34 402 264 158 72 32 44 227 245 320 251 67 23 290 169 374 82 147 331 348 50 371 259 2 60 330 356 315 299 310 126 265 322 130 309 400 276 389 106 394 163 120 212 41 66 246 52 65 395 342 171 304 225 196 81 230 372 401 105 116 386 175 352 397 376 349 205 308 367 39 399 223 85 170 20 254 238 350 114 166 198 93 335 244 74 387 92 346 263 122 68 183 333 266 232 353 38 377 287 179 318 207 191 219 250 90 59 88 237 347 360 37 129 28 206 307 156 216 319 157 40 160 334 281 177 189 136 311 70 69 167 27 262 76 115 253 306 26 151 283 345 323 378 99 354 365 314 240 141 398 234 127 277 379 29 231 336 102 111 312 396 321 247 329 42 204 95 118 300 153 125 75 128 270 351 214 328 178 301 267 49 109 98 268 161 119 294 180 152 239 79 285 357 176 137 35 185 149 280 58 242 316 217 326 18 43 181 208 71 55 211 110 292 142 164 61 145 104 51 269 84 47 199 64 184 162 222 252 236 174 361 45 313 54 193 403 165 48 381 86 203 139 188 159 197 46 200 146 173 123 73 8 298 31 194 288 117 256 190 91 80 221 63 272 144 168 103 192 186 337 255 243 261 286 195 > 22 1 -0.28 10 0.04 11 0.63 12 0.63 13 0.3 18 0.3 19 0.62 2 -0.28 20 0.62 21 0.12 22 -0.14 23 0.1 24 0.1 3 -0.57 37 0.15 38 0.18 4 -0.57 5 -0.57 6 -0.57 7 -0.42 8 -0.42 9 0.04 > 7.6 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 14 15 16 17 hydrophobe 5 8 19 20 21 22 rings 6 1 7 9 10 11 12 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 0444185300000001 > 24.9658 > 35.523 > 10670039 82 13335007266782870326 11595378 159 14189305823990321754 11796584 16 18339641135769355681 12596602 18 14836405847729417255 13533116 47 18272372018034029665 14211702 104 18341897424161624827 14216079 64 18339924939710675575 14251740 57 17775013358206899254 14251751 18 18408882932036274501 14251764 75 10374427142497917090 14341114 328 12895070708573454709 14347332 77 18410572912269424747 14848160 23 18343862199515419204 14848178 5 18343302539496436104 14910302 57 18187355533028337901 15183329 4 18259983752115571769 15210252 30 9006763290566916662 15419008 42 17983852290331446813 17349148 13 17203614787096325749 17844677 252 18335143102720787837 17857418 61 18411418401581403969 19377110 9 14764346072217394013 19958102 18 18113889477812498551 20403669 9 18343308058719224669 20645477 70 18201444696348592908 21315764 119 17822286834836186901 21623969 137 17918273164505740510 22061861 79 18334290968307924909 22224240 67 18272359907281368016 22393880 68 18259976064203064481 23559900 14 18335700567652734800 23572383 38 18341892965674283343 239999 70 18202571679087977484 3004659 81 18113338600758626608 439807 62 18408605885846546891 5104073 3 17846786178232197017 960060 61 17676497133363874236 > 427.01 16.91 2.79 1.3 9.85 0.93 -0.27 7.82 -0.82 0.16 0.16 -0.92 0.09 0.77 > 881.857 > 248.9 > 2 5 10 $$$$