3409332 -OEChem-06191313203D 51 54 0 1 0 0 0 0 0999 V2000 1.1746 -4.0525 2.0423 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 2.0799 -0.8756 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 0.2016 -0.2761 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 -1.8420 -1.6875 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -2.3299 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 2.3399 -2.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 2.8456 -0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 2.2067 1.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 0.4116 -0.6866 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 1.9218 -0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -1.1227 0.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -0.5144 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9152 -0.0465 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -1.9216 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 -1.4731 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 2.2075 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 2.0132 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 2.5000 1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 2.1142 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 2.6008 2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 2.4080 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 1.7104 -0.8099 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0188 1.9821 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 2.8704 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6584 -0.9406 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -2.0634 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -2.5758 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -2.5299 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -3.5357 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -3.4854 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 -3.9804 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 -0.5125 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -0.2140 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 0.5989 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 -0.0436 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 -2.6288 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -1.9847 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4285 -1.5290 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -1.8514 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 1.7806 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9349 2.6522 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 2.8289 3.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 2.5027 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7047 1.7132 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 1.5339 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9075 2.6736 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 3.7836 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5801 3.0837 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -2.1394 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -3.9258 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -4.7227 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 8 23 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 10 44 1 0 0 0 0 11 25 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 31 51 1 0 0 0 0 M END > 3409332 > 1 > 1 354 264 350 440 111 241 99 47 409 294 416 293 311 262 12 31 157 126 430 2 233 448 318 351 314 385 46 353 457 403 221 386 212 172 95 61 279 150 223 459 383 433 21 134 103 113 436 269 210 309 143 285 33 230 413 348 93 202 377 151 243 277 53 149 467 352 303 18 22 242 197 345 402 228 133 104 428 155 177 418 196 405 260 101 255 398 390 190 105 366 464 251 137 388 282 444 325 117 288 323 123 168 378 167 360 334 312 329 419 298 32 375 90 214 217 451 72 308 201 447 238 159 374 50 55 265 222 119 189 41 310 121 23 292 396 287 82 170 67 73 356 57 291 326 192 438 56 342 361 64 450 307 468 78 347 445 54 51 274 76 160 91 404 415 283 118 34 206 276 399 295 332 425 368 364 235 110 185 317 421 392 349 140 191 387 127 406 280 394 16 39 424 456 65 194 453 254 427 306 338 69 336 382 301 281 148 165 27 75 152 256 324 401 410 74 362 100 245 88 107 71 68 122 162 80 263 435 219 203 461 400 20 379 286 315 164 144 9 259 460 92 184 335 129 94 62 466 79 455 340 89 417 85 209 141 248 443 313 268 200 15 322 462 429 290 4 208 344 43 316 10 465 232 183 153 131 70 458 258 142 321 130 234 220 449 158 60 452 305 97 199 161 244 297 442 432 96 195 169 213 146 125 98 25 147 270 171 422 17 81 44 86 181 225 182 275 304 397 284 376 236 24 145 186 58 239 3 384 381 216 391 7 115 250 261 52 319 337 87 207 108 253 339 372 271 300 188 341 411 272 395 224 6 441 454 163 439 175 278 414 26 358 237 42 252 247 331 431 355 120 412 176 369 327 128 266 380 179 289 48 174 299 246 463 77 215 156 346 114 8 13 173 373 40 116 273 371 302 38 30 330 132 343 29 124 367 357 227 83 19 35 363 393 211 5 66 370 296 28 205 267 84 434 138 359 446 135 420 389 204 423 63 407 154 112 102 333 11 240 257 249 36 180 136 426 49 218 139 59 166 14 178 106 109 231 408 45 187 226 437 37 320 328 229 193 365 198 > 38 1 -0.18 10 -0.55 11 -0.57 12 0.36 13 0.36 14 0.28 15 0.28 16 -0.01 17 -0.15 18 -0.15 19 0.12 2 1.45 20 -0.15 21 -0.15 22 0.29 23 0.57 25 0.43 26 0.23 27 0.04 28 -0.15 29 -0.15 3 -0.29 30 0.18 31 -0.15 4 -0.08 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 49 0.15 5 -0.56 50 0.15 51 0.15 6 -0.65 7 -0.65 8 -0.57 9 -0.85 > 8.2 > 11 1 10 donor 1 11 acceptor 1 24 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 4 11 25 26 27 rings 6 16 17 18 19 20 21 rings 6 26 27 28 29 30 31 rings 6 5 9 12 13 14 15 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 003405B400000001 > 59.6276 > 55.913 > 10074138 170 15394245593286345552 10366900 7 17983295120928965764 10675989 125 18339361842568148241 107951 10 17821732736952774473 1100329 8 18340767022722503694 11513181 2 18273219703103290054 12156800 1 17113748373264300194 12553582 1 17980207696551837312 12788726 201 18201171991552695512 13122387 1 18411987970211680270 13617811 41 18116706512660663861 14117953 113 16681465189146670485 14251757 5 17975423725939370525 14725015 67 18194391415187703235 15297060 5 17342655561464372307 20764821 26 18413385440678648186 22113638 7 18194115214388341566 23559900 14 18270965644173294396 27425 322 16950566635719045021 3027735 51 18268423719555971943 3298306 158 18264202505333059469 338550 245 18335699429507006596 354706 35 18050839219724415174 437795 70 17768266617410168606 463206 1 17831307094717229202 474144 1 18044933472199454018 508706 21 17981884451763200862 5265222 85 18335433403543978028 6287921 2 16833186833039361419 6433294 58 18341895237970413116 > 612.96 9.07 5.98 1.82 1.79 3.37 0.24 -4.14 -2.73 -0.27 1.17 -0.7 0.09 -0.73 > 1267.509 > 352 > 2 5 10 $$$$