25201027 -OEChem-03242319363D 78 81 0 1 0 0 0 0 0999 V2000 7.9287 -1.6048 -0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 0.8050 0.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6653 1.7512 0.5255 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0029 1.0323 0.8204 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3791 -0.0440 -0.2260 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5577 1.8157 -0.3490 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0837 -0.2342 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -0.8092 0.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6855 2.7442 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -0.9881 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 2.8027 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 2.0447 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 1.2245 -1.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0422 0.0980 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 0.1605 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -1.5225 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 1.4257 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -1.8640 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1978 -0.3579 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6621 -2.0920 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 0.2325 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6488 -1.0172 -0.5235 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6460 2.3484 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9619 -0.0227 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7365 -1.0277 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5809 -2.4628 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4931 -0.6751 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6395 -2.8522 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6584 0.7458 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2677 -1.6571 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 2.3299 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 0.5223 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 0.4875 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 2.3868 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 0.2482 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -0.9674 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 2.4234 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 3.7353 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9724 -1.5981 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -1.6823 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 3.8198 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 2.5335 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 2.6047 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 2.7793 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 0.6932 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 0.7782 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -0.2771 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -0.7785 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.8141 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 -2.3393 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 2.0729 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 -2.6793 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 -1.4219 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 -2.3350 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9055 0.4426 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2752 -1.0722 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6713 -2.9308 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9886 -2.5163 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 0.6063 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 -0.7304 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 -0.2569 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 2.8493 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3898 1.9811 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 3.1137 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -0.3886 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5545 0.8945 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2031 -2.0167 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5863 -2.5977 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6030 -3.1627 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6476 -2.7754 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5910 -2.2117 -2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4873 -3.8868 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6836 1.0857 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 1.4613 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 0.7983 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8156 -1.7334 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3246 -2.6621 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3016 -1.3138 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 24 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 25201027 > 0.8 > 1 379 287 101 167 69 158 78 377 321 9 342 43 244 98 65 364 388 353 352 281 380 252 193 235 88 121 289 10 36 313 300 113 334 162 361 4 209 171 264 206 245 291 12 373 253 304 327 219 141 319 225 117 301 73 165 115 296 267 341 234 18 128 311 250 256 61 228 284 348 145 178 375 45 160 72 382 221 336 314 90 127 246 133 203 350 92 273 308 49 298 385 163 316 320 89 217 251 368 230 331 202 37 161 134 271 175 67 302 277 154 261 129 26 392 185 159 87 108 381 238 275 79 338 186 360 208 309 57 294 70 231 349 196 170 318 35 254 312 248 189 86 95 279 339 157 335 343 192 156 191 363 66 50 265 94 138 288 303 96 212 116 241 239 142 328 351 47 52 143 330 41 247 262 100 24 305 103 315 60 17 181 111 255 84 182 332 19 280 195 297 137 140 183 317 242 180 282 46 207 120 215 21 232 124 54 119 39 200 40 152 74 53 32 105 323 263 374 204 109 211 307 355 107 197 126 358 153 20 240 174 44 237 229 64 42 81 376 30 259 222 13 102 356 299 216 266 205 378 199 190 38 99 118 214 333 389 272 75 139 6 224 198 150 135 34 149 125 148 168 7 369 172 276 324 226 58 329 82 62 362 177 223 306 270 8 258 218 292 179 249 22 346 77 394 295 227 146 290 16 23 27 48 56 357 80 33 387 184 393 213 5 173 15 136 365 110 130 337 3 166 29 93 293 233 274 220 132 91 367 322 354 326 51 283 164 63 268 83 176 14 371 269 155 260 11 384 396 257 391 2 236 395 187 169 97 278 383 68 194 55 344 188 71 286 347 112 285 25 201 243 359 147 76 123 345 310 85 104 372 390 114 31 131 59 340 144 210 151 325 106 386 370 28 366 122 > 15 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 24 0.14 25 -0.28 26 0.14 27 -0.28 29 0.14 30 0.14 51 0.15 67 0.4 8 0.14 > 7 > 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 28 hydrophobe 3 27 29 30 hydrophobe 5 13 21 24 25 26 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 20 22 rings > 30 > 4 > 4 > 0 > 0 > 0 > 1 > 1 > 0180898300000001 > 86.319 > 50.942 > 10076449 9 18411707578141299484 117089 54 18045788055519233395 12236239 1 16487248880961038384 12422481 6 18131634504399398039 12596602 18 17704072932301812715 12616971 3 16343414081145626312 12623949 98 18060708290377654918 12778500 126 13901913276505953734 13673619 4 18410573980946680809 13685833 64 18343582928310547120 13690498 29 17895189979186217189 13782708 43 18336257977240275258 14294032 229 16662041423559464341 14856354 85 16702016522212216029 14955137 171 18272367607161034845 15142383 8 11815893445285243266 15183329 4 13334733553170649043 15238133 3 11959718405151102320 15352257 5 18342176678355452263 15361156 5 18260554446201054709 15510800 12 18042406997260360947 16110190 28 18272370910438979919 18335252 98 18410015421356885630 18608769 82 18410572877588153934 20028762 73 18201997767793390071 20105231 36 18202570557964993622 21130935 74 18060416962493018619 21150785 3 15068346713090857139 21267235 1 18201440247395048124 21344244 246 17532106045316606508 22149856 69 18343026596532997032 2260408 40 16558761087282610054 23522609 53 18195556824636202333 23559900 14 18262510400003902372 25222932 49 18336252501426407382 25269216 80 16805328790879103757 2748736 6 10519983760073070291 2838139 119 11025795392897121279 3178227 256 18202847634863258138 3663271 9 17632016459376812995 404807 78 17386301981489318146 4093350 32 15984823779465544048 439807 62 18040995090289056715 46194498 28 18410006625311713348 465052 167 18202282507276619292 484989 97 18410293606093202918 5104073 3 18270390594954310704 5385378 56 10807668795410434293 636775 8 18271815563110695686 8863177 126 18412539924900812583 999808 66 18342458114661431999 > 611.52 20.07 2.99 1.55 7.91 0.4 -0.2 -16.12 -2.95 1.37 1 1.7 -0.07 1.23 > 1266.977 > 348.8 > 2 5 10 $$$$