70482635 -OEChem-03292403093D 58 61 0 1 0 0 0 0 0999 V2000 -3.0814 1.0058 2.1484 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 3.5039 -1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1552 2.3515 -1.4458 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8611 0.5762 -2.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 0.1913 1.6263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 -2.1687 -0.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 -1.4601 0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 4.2057 0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 1.5587 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 1.3129 -0.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 0.8073 0.5966 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6842 1.0868 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 1.8567 -0.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9958 1.8089 0.3485 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9597 2.4870 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -0.3511 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7139 1.8546 2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 1.5017 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 0.5316 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 0.1488 -0.3719 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4454 1.2342 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -1.2338 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 1.5244 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 1.9422 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 2.5225 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 2.9404 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -3.5105 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 3.2305 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -4.4084 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -4.6339 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -5.0177 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -5.4688 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 -5.8525 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 -6.0780 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 -0.2255 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 2.9429 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 2.4703 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -0.3605 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 -0.9325 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3108 -0.8854 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3748 2.8705 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6605 1.9444 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9290 1.3464 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 1.5505 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 0.0846 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6926 2.1348 -2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 0.9823 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 1.7284 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3863 2.7388 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1464 3.4890 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -3.5533 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 -3.8358 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5918 4.2721 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 -4.1628 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -4.8480 -2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -5.6438 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -6.3265 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 -6.7277 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 46 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 22 1 0 0 0 0 6 27 1 0 0 0 0 7 22 2 0 0 0 0 8 28 1 0 0 0 0 8 53 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 70482635 > 1 > 1 7 123 349 203 12 390 387 115 263 392 142 254 206 9 165 182 17 333 363 64 295 46 277 215 91 231 399 156 326 245 313 122 39 351 226 296 136 339 197 421 42 127 210 191 49 77 145 259 171 433 104 302 359 74 248 391 195 25 95 88 155 207 372 87 169 170 325 202 54 189 331 93 131 19 201 300 79 135 173 430 119 53 176 99 249 414 246 408 344 151 194 41 270 22 311 60 400 265 415 15 236 163 68 318 80 139 264 393 432 109 58 242 230 188 267 69 250 224 134 370 317 234 90 57 356 160 158 185 6 52 35 403 275 342 16 190 47 239 261 113 218 81 179 205 229 293 216 102 121 308 30 286 13 225 256 23 381 310 240 223 168 164 65 73 159 55 417 241 114 193 343 255 232 59 204 358 375 235 423 26 133 144 141 140 43 373 24 132 382 92 276 260 346 244 154 78 377 20 337 385 125 395 71 386 11 222 38 360 294 401 252 211 152 219 299 172 428 181 75 383 384 394 319 143 285 66 357 32 208 350 199 340 396 327 116 174 37 200 416 101 124 424 128 287 147 365 380 56 289 8 258 198 354 146 309 420 192 28 18 148 103 369 117 67 107 405 297 280 27 247 238 137 228 429 130 362 368 364 348 268 407 72 312 352 412 3 419 422 279 85 96 126 209 322 330 301 105 410 243 353 82 94 118 406 100 36 411 292 227 186 355 83 157 175 273 371 62 2 336 367 138 402 44 129 5 33 388 379 51 31 376 149 112 76 283 178 34 366 332 183 288 108 150 187 40 328 98 86 266 63 180 323 233 14 305 262 431 397 290 338 120 111 4 21 257 378 274 269 284 306 304 153 177 212 167 184 214 213 70 314 334 320 335 345 217 237 161 341 426 84 291 307 321 10 303 298 162 45 251 329 50 97 29 316 110 404 389 324 315 196 347 418 106 221 281 409 271 48 282 272 413 278 361 425 253 374 89 61 398 220 427 166 > 44 1 -0.45 10 -0.65 11 0.44 12 0.23 13 0.36 14 0.28 15 0.58 18 0.66 19 0.57 2 -0.57 20 0.27 21 -0.14 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.42 28 0.08 29 -0.14 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 44 0.37 46 0.5 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 53 0.45 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.43 7 -0.57 8 -0.53 9 -0.59 > 9.8 > 14 1 10 donor 1 2 acceptor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 3 12 16 17 hydrophobe 3 3 4 18 anion 4 9 11 14 15 rings 6 21 23 24 25 26 28 rings 6 29 30 31 32 33 34 rings 7 1 9 11 12 13 14 15 rings > 34 > 2 > 2 > 0 > 0 > 0 > 1 > 8 > 04337ACB00000001 > 88.7908 > 74.836 > 10074138 170 17978764012621471440 10290309 65 18409176497757516473 10815517 723 17693113158856718466 11377469 6 17412743904628272666 11991303 11 18263937690718931254 12677640 9 17619353546689666384 12788726 201 17613705343400054482 13692114 37 18343300405478536318 14068700 686 18334298634893723997 14294032 229 18120381114722232008 14674994 50 17837509792297974075 15198563 99 17689160432319893028 15419008 42 17751341899432360949 15927050 60 18339365279559609318 16993438 75 18119243115090734778 19319366 153 18272079474831469620 20775530 9 17330561947329658811 22149856 69 18189922888822519697 22223350 30 18125988602781292408 23559900 14 18116716196909614905 23845131 108 18339913922370059472 23929065 36 17693645323249043856 3103668 31 17905325482986420758 3534868 343 18195805176482326397 4461854 278 18050315805610182979 5309563 4 17619344308298824262 613672 6 17256233848658036259 653340 110 17980762963368137034 86090 222 17391389254482459603 9658208 31 18269851968149668316 9777508 108 18125439958904257144 > 652.51 12.86 9.1 1.66 2.66 21.32 0.02 -20.37 0.02 -3.28 -1.97 1.86 -0.53 0.36 > 1389.818 > 364.8 > 2 5 10 $$$$