68898 -OEChem-04252402393D 50 52 0 0 0 0 0 0 0999 V2000 -5.4437 -4.2536 0.8315 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7201 1.5258 0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 1.8296 -0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 -0.8005 -1.7498 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0063 -2.5104 -0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 0.8137 1.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 1.5571 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 -0.4346 0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -1.6774 -0.9526 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 1.7240 1.2921 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 1.9367 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 1.4466 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 0.4177 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 0.5453 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 1.9226 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 1.3106 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 3.4619 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 -0.7034 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 2.3119 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -1.6049 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 1.4436 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4640 -0.2612 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 0.1809 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -2.8756 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 -0.4355 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5465 -0.5647 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 -1.8086 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 -1.9378 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 -2.5598 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 1.8640 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 0.3556 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 3.0165 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 1.5217 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 1.4914 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 1.7445 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.2310 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 3.8608 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 3.7930 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 3.9153 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 3.2739 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.6429 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 -0.1574 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1451 -1.1134 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 -3.7497 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6799 -2.9579 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 -2.8663 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 0.1415 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9531 -0.0910 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -2.2790 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2371 -2.5095 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 21 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 M END > 68898 > 1 > 1 291 232 144 231 70 447 79 458 59 418 36 193 415 445 86 256 257 48 376 14 17 375 482 68 221 77 354 355 49 329 168 61 318 190 274 52 54 475 195 456 297 285 261 16 157 425 314 372 53 394 196 11 69 469 439 210 97 62 131 137 96 390 380 4 409 428 352 187 214 226 5 399 451 320 309 388 55 149 140 78 113 480 310 89 122 282 120 132 358 23 43 340 396 103 119 138 288 240 171 411 311 141 350 114 148 25 24 181 455 94 338 430 173 87 414 60 421 373 6 129 99 424 383 262 27 476 227 426 211 316 369 151 118 366 472 128 26 63 13 264 454 403 405 234 88 58 397 341 44 82 64 207 307 254 267 142 235 361 255 51 31 121 301 417 130 324 9 104 292 401 19 81 91 300 90 431 32 50 183 386 33 37 465 319 330 219 163 30 290 133 83 178 438 368 162 281 230 39 382 435 370 332 322 34 327 335 65 117 189 102 225 198 56 268 203 334 10 357 35 197 303 229 176 337 453 325 147 72 371 473 276 194 202 280 444 184 139 124 360 172 3 242 76 446 483 152 143 463 452 278 100 7 191 126 377 313 344 279 392 286 165 306 46 328 433 239 73 379 38 238 164 343 378 111 158 170 246 208 478 177 427 331 98 200 150 116 159 42 136 391 134 270 217 363 15 298 416 204 422 84 315 449 248 160 253 106 272 412 364 57 199 47 75 436 20 247 166 92 419 236 387 233 105 442 154 66 108 228 153 284 359 474 477 459 356 182 402 218 381 213 185 323 467 395 251 22 41 222 304 468 353 423 241 95 180 461 29 443 186 2 336 408 263 265 407 85 244 296 470 21 145 80 93 420 243 275 326 115 404 175 259 464 365 432 212 8 294 209 347 345 484 71 457 389 400 169 18 348 273 40 192 349 440 135 250 466 277 450 437 237 295 351 287 312 462 479 216 398 258 110 223 245 269 362 174 107 460 206 205 429 266 384 305 167 481 67 293 283 125 441 74 321 109 339 146 317 220 471 188 45 385 367 201 410 448 215 342 112 127 406 179 101 155 413 224 12 161 28 346 123 308 271 299 333 393 434 249 374 260 289 252 302 156 > 32 1 -0.18 10 -0.57 11 0.28 12 0.28 13 -0.24 14 0.29 15 0.32 18 0.71 19 0.04 2 -0.36 20 0.69 21 0.66 22 0.3 23 0.08 24 0.3 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.43 4 -0.57 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 0.05 8 -0.42 9 -0.42 > 7 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 11 16 17 hydrophobe 3 7 10 19 cation 5 7 10 13 14 19 rings 6 23 25 26 27 28 29 rings 6 8 9 13 14 18 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00010D2200000001 > 77.1548 > 45.787 > 10864689 126 17981051812218593959 11796584 16 18262513668104593712 11828532 37 17680434643982064363 12422481 6 17917996070279861439 12596602 18 15841274839344774927 1361 4 18336547208991544314 1361 87 18055373352385303183 13782708 43 18409165502583145170 14211702 104 18409168843883338443 14251751 18 18409732858777457491 14848178 5 18335703896837249855 14910302 57 18333167254776923245 14950920 106 17203332268911840227 15183329 4 12035440627856515701 15348495 7 18342737403589816937 15361156 5 18187942702297033813 15510800 12 18409171047618604223 15513586 35 14260203558558868131 17627616 140 17823127926798689131 19377110 9 16559028302820347472 21197605 99 18199465635680247342 21623969 137 18060418027834285830 22393880 68 18260825943462171953 23424784 1240 18342186561049008527 23559900 14 18336256942792135881 23569914 152 11677920098585606320 23572383 38 18412545405616835319 25122255 55 18408888429747387603 25222932 49 18187634817867139842 2747138 104 17988077770021269218 2838139 119 8646490682709578449 3089732 80 18410018740554410435 312425 54 18201729422831584585 316301 35 18408604730151905322 32027 91 17981325582329936726 4073 2 18339079289701865096 44062 13 18261679186276777525 508706 21 18040722454703265827 5104073 3 18131635551844176977 6431902 208 18341046397908931111 7970288 3 17976824504412903867 8863177 126 18411704279142328934 > 549.41 17.8 4.04 1.53 2.44 1.87 0.21 12.32 -3.07 -4.16 0.31 0.34 0.37 3.47 > 1167.46 > 308.8 > 2 5 10 $$$$