25244964 -OEChem-03242319403D 78 81 0 1 0 0 0 0 0999 V2000 7.8321 -1.6910 -0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 0.8968 0.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6591 1.8127 0.5837 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9850 1.0610 0.8481 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3205 -0.0101 -0.2173 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5756 1.9368 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1560 -0.1382 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -0.8092 0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6824 2.8196 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 -0.9245 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 2.9162 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 2.0458 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 1.3811 -1.0076 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0696 0.1859 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7407 0.1303 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1451 -1.5181 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 1.3966 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -1.8718 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1469 -0.4201 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 -2.1201 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 0.3972 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5623 -1.0728 -0.5960 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6716 2.5313 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0600 0.2607 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8868 -0.6619 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 -2.1254 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5397 -0.2331 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6826 -2.2619 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 -2.8745 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3807 -1.0394 2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4224 2.3857 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 0.5418 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 0.5286 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 2.5058 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 0.3523 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -0.8516 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 2.4941 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 3.7991 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -1.5411 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 -1.6134 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 3.9407 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 2.6601 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 2.5975 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 2.7900 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 0.8528 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 0.8747 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 -0.2316 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -0.6620 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -0.7997 -1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 -2.3162 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 2.0218 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 -2.6684 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 -1.4303 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 -2.3672 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8760 0.3614 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2218 -1.1462 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 -2.9677 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 -2.5394 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -0.5860 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 0.7365 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 -0.3053 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4441 2.1912 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 3.2803 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1464 3.0495 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 -0.0655 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5710 1.2301 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0839 -2.0983 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6724 -2.6608 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4533 0.8211 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6177 -1.6928 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9252 -3.3118 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0351 -1.9213 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 -3.9483 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 -2.7428 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0092 -2.5397 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3528 -1.2653 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8834 -1.9654 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5608 -0.4644 3.1890 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 29 1 0 0 0 0 26 68 1 0 0 0 0 27 30 1 0 0 0 0 27 69 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 > 25244964 > 0.8 > 2 376 45 259 162 307 296 108 6 355 436 192 404 334 87 79 250 267 309 370 182 136 375 60 297 160 386 121 270 412 148 329 116 204 206 94 210 196 230 409 342 245 100 188 103 393 101 276 46 373 102 236 235 237 422 372 30 326 134 298 398 202 260 190 272 179 155 335 385 299 36 68 281 319 317 302 284 295 377 153 177 218 359 239 416 145 395 337 72 129 292 57 48 383 91 176 66 203 232 63 350 165 269 227 78 330 288 224 389 159 126 194 39 213 371 380 217 221 253 201 338 314 361 290 56 135 367 418 322 263 50 111 420 323 104 115 67 310 164 318 382 144 405 344 207 19 42 43 143 184 187 181 132 402 109 222 365 354 390 285 381 280 379 200 283 258 138 69 199 341 349 426 114 333 233 62 51 163 106 122 415 304 16 44 351 96 275 198 396 173 21 291 262 368 264 313 73 92 324 156 347 279 246 308 147 31 248 255 265 336 133 301 306 407 348 225 352 152 294 74 220 254 282 316 315 205 127 438 278 331 150 65 427 277 35 83 41 360 399 49 8 81 113 27 256 64 261 170 325 413 357 321 369 110 378 168 142 54 414 118 332 191 364 15 161 362 186 52 84 417 75 175 28 112 14 25 149 226 18 287 183 242 166 174 131 167 374 274 151 89 47 211 312 55 34 9 429 193 178 212 391 77 268 10 430 154 40 93 209 53 130 98 363 22 356 195 339 80 394 440 244 240 228 421 125 345 140 305 252 123 13 343 423 273 257 289 86 328 231 266 243 388 411 97 38 271 208 185 241 180 346 286 61 384 3 169 88 432 387 435 99 158 171 23 300 4 90 238 26 392 58 424 214 146 12 293 76 20 119 70 197 37 249 215 105 29 59 128 223 327 157 340 33 120 95 425 24 358 172 353 71 410 32 137 320 441 85 11 400 234 431 229 117 107 401 5 139 303 419 216 219 428 439 82 397 1 311 406 366 141 17 7 247 403 437 251 124 408 433 189 434 > 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 -0.29 30 0.14 51 0.15 67 0.4 69 0.15 8 0.14 > 7 > 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 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 > 1 > 0 > 0 > 1 > 1 > 0181352400000002 > 89.6276 > 50.956 > 10076449 9 18412270523778699940 117089 54 17973731560992920355 11963148 33 18336817620317818230 12236239 1 16272201994474980192 12422481 6 18131633409156324791 12596602 18 17489589008685713171 12616971 3 16056591075556139920 12623949 98 17989214737198952254 13673619 4 18410856555482518097 13685833 64 18272651229895069992 13690498 29 17967530147696711197 13782708 43 18411411808722136906 14294032 229 16806719561609892477 14341114 176 18413392055572109265 14955137 171 18201717387927493417 15142383 8 12031785847554535458 15183329 4 18261105296963019627 15324884 4 18052500414612954668 15352257 5 18343021107580532079 15361156 5 18189341328300660671 15461852 350 18188497874703122398 15510800 12 18115028636457769219 16110190 28 18343303708429394703 17686467 74 17894632574220372972 18335252 98 18410297991534393518 18608769 82 18411134736735972086 20028762 73 18131066065040676199 21130935 74 17988641947407175539 21150785 3 14707214326814182323 21267235 1 18202004292544056900 21344244 246 17604446209526852020 21623969 137 17704071789560989030 22149856 69 18343590637434517824 2260408 40 16343432725798625222 23522609 53 18125470650483150169 23559900 14 18335693889611527060 25222932 49 18336816546591181958 2748736 6 9871749083463110827 2838139 119 11241967075525586047 3663271 9 17489308641900066643 404807 78 17386303076658447426 4073 2 18339919316538175501 439807 62 18041276565355405707 46194498 28 18410570670465977348 465052 167 18131069338158358244 484989 97 18411702084809796510 5104073 3 18271797974143367824 5385378 56 10663832883277574925 54039377 194 18040726883152300819 636775 8 18200602394002847758 8863177 126 18412822495025546919 999808 66 18343303634818747951 > 611.52 19.47 3.13 1.51 6.94 0.63 -0.33 -16.06 -1.87 1.19 1.01 1.56 -0.1 1.58 > 1266.386 > 348.7 > 2 5 10 $$$$