45790840 -OEChem-03282403563D 28 28 0 1 0 0 0 0 0999 V2000 0.8091 2.4220 -0.3944 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 -0.3661 -1.1602 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -0.8755 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 -1.8386 0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 -0.1907 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 0.9631 -0.4052 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4917 1.1872 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 0.0247 -0.4621 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2948 1.4381 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 0.0112 0.5097 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6625 0.3074 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -1.0005 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 -2.0823 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 0.8192 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 2.0958 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 1.3758 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -0.1335 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -1.0544 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 1.5267 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 1.7939 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -0.8756 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 1.1727 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 0.5356 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3415 -0.5462 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9613 -2.5161 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 -2.1482 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -2.6687 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -1.5399 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 45790840 > 0.6 > 1 404 363 391 52 324 202 119 457 165 458 376 229 438 384 372 200 410 192 125 322 468 369 148 273 290 471 433 461 189 440 187 103 342 211 151 463 464 386 325 436 13 117 190 233 155 387 456 392 261 287 35 420 213 321 345 419 14 86 168 158 472 307 382 263 73 454 350 234 301 288 45 275 207 206 462 105 270 421 455 291 198 144 169 266 320 188 423 247 450 469 441 380 126 61 416 449 238 336 284 370 272 394 175 88 123 232 435 368 178 296 21 70 424 339 221 87 106 78 408 283 355 466 265 413 255 306 164 305 12 62 294 451 60 281 226 72 253 225 297 215 84 411 364 203 445 422 278 399 428 412 304 182 154 349 341 159 163 406 396 107 149 378 76 470 326 167 65 318 196 302 251 36 340 121 309 241 427 132 138 219 184 80 249 81 174 100 334 276 311 166 214 262 432 417 373 407 377 317 312 356 143 224 366 102 465 444 127 49 280 257 375 358 256 359 360 160 172 98 414 216 50 389 315 18 53 250 452 209 333 210 208 354 245 286 298 331 111 337 3 129 140 303 383 142 379 346 434 447 67 390 319 152 136 162 385 220 115 17 289 131 95 328 443 292 139 300 332 381 97 397 335 371 425 242 112 113 170 285 239 43 51 156 133 32 344 176 231 185 313 426 108 230 191 388 310 37 260 153 467 401 362 109 5 400 161 47 314 348 146 244 24 323 197 299 118 254 96 7 357 398 22 446 218 28 316 101 85 429 173 124 94 110 201 246 460 329 180 11 338 308 181 351 327 459 114 122 20 34 279 402 120 195 212 264 92 128 55 353 282 374 439 30 415 448 431 31 393 104 2 367 252 409 10 8 236 56 418 442 295 240 268 365 71 248 395 403 199 150 59 54 75 147 116 46 293 63 82 243 93 4 227 91 186 352 267 237 205 171 277 183 271 6 19 430 223 9 39 130 347 361 437 405 217 23 179 343 145 42 222 157 330 274 44 64 259 74 135 137 89 177 25 68 228 69 57 40 453 258 26 193 269 99 29 141 41 58 194 79 134 48 77 90 27 38 16 83 235 33 66 15 204 > 13 1 -0.46 10 0.23 12 0.66 13 0.23 18 0.36 2 -0.46 28 0.5 3 -0.65 4 -0.57 5 -0.9 6 0.5 8 0.33 9 0.23 > 5 > 8 1 11 hydrophobe 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 3 4 12 anion 5 1 5 6 8 9 rings > 13 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 02BAB67800000001 > 19.0105 > 40.651 > 10857977 72 15625946477745050889 11137873 295 18187078447587032447 11769659 78 18341890813985117829 11806522 49 18339356465727211060 12251169 10 18130233661733827153 12553582 1 18335702689461245090 12932764 1 18410864269422986925 13296908 3 17603588538663772937 14251717 144 18335977687732417596 14252887 29 18270695155738646954 15375462 189 18335425638316420330 16945 1 18261678193564631020 18186145 218 15285358435704363101 19422 9 18201443622574717671 20361792 2 18335139765251104429 20645464 45 14045741513184238205 20645477 70 18408880750462043727 20671657 53 18408034113354605383 20711985 344 17460300075747319597 20871998 184 18124036719478428940 20871998 22 18196104248218492902 21634736 98 18268145542565856590 2255824 54 18336836410566752892 232386 152 17704072923553453181 23402539 116 18337387141760197078 23532345 88 18261953063097769301 23598291 2 18341905116337132933 3248919 1 17346602963053484189 449060 23 18271532992009573046 581208 293 18335416923996763456 6338986 31 18190724376067150770 9882013 296 12966550028504734741 > 258.51 6.9 2.18 1.1 1.49 0.14 -0.12 -3.54 -0.12 -0.69 0.17 1 -0.09 -1.2 > 477.744 > 165.5 > 2 5 10 $$$$