1711945 -OEChem-12171809313D 49 48 0 0 0 0 0 0 0999 V2000 4.8251 0.3711 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -3.1956 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 -2.5013 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 1.0061 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 -0.1933 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 -2.3134 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 -1.2957 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 2.2799 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -2.0612 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 -1.2745 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 -0.0712 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -1.8314 1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 -0.1474 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 2.0744 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 2.1842 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 0.6614 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 1.9514 1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 2.5269 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 1.8297 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 -4.0655 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 -3.6053 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 -3.2223 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -2.2393 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 1.1677 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 0.8073 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -1.3389 -1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 2.6080 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 3.0862 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -2.4938 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 -0.8551 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -1.9668 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 -1.0410 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 0.3942 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8027 0.5359 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -2.6738 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 -1.3622 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 -1.1039 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 0.5349 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 -0.5629 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 1.8244 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 2.8553 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 1.1358 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 1.7003 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 1.7014 2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 2.7349 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 3.4190 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 2.5499 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 2.3194 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 1.4758 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 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 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 M END > 1711945 > 1 > 21 9 42 302 333 213 131 460 81 431 64 355 178 33 203 394 48 232 277 202 263 261 292 285 260 63 382 144 435 418 454 159 80 455 35 201 365 138 451 395 256 147 224 357 30 348 91 373 458 17 237 188 380 227 50 265 319 211 51 250 422 47 450 300 174 461 318 37 410 12 210 44 419 92 150 169 335 340 268 358 262 329 286 239 61 378 272 214 107 27 298 259 220 459 114 408 118 401 77 332 24 325 372 88 119 396 85 347 370 387 440 99 161 2 399 46 177 276 251 73 234 127 79 328 52 322 426 253 157 76 388 427 168 240 226 449 369 389 386 59 403 134 20 313 363 221 423 23 443 65 305 34 29 186 136 374 98 317 364 78 62 346 294 209 411 255 158 116 248 175 391 96 197 170 342 397 283 269 433 109 398 132 229 412 315 366 444 368 90 163 143 238 284 362 41 230 400 252 94 196 439 303 190 405 181 402 8 456 28 351 225 60 273 36 320 417 441 271 173 215 113 381 129 137 184 26 75 22 176 192 167 149 415 345 95 457 241 448 406 344 54 438 336 103 135 343 16 242 430 334 233 442 97 327 104 445 290 304 359 453 306 212 339 5 337 133 106 409 246 275 222 198 413 280 223 117 288 420 392 189 218 297 446 416 112 70 187 43 191 194 123 208 375 349 180 384 437 326 249 56 40 152 110 39 356 432 141 145 274 165 330 296 205 385 102 164 84 1 299 83 293 207 206 155 38 244 11 367 231 71 258 82 407 219 182 434 185 199 321 108 193 72 311 148 452 128 10 154 338 162 257 295 436 13 331 235 6 228 18 55 200 421 424 245 323 289 379 291 86 361 120 171 428 57 404 236 324 243 287 68 89 111 352 58 267 130 309 101 216 160 301 270 153 121 146 393 142 281 383 25 414 4 105 15 49 390 266 316 264 371 312 354 217 14 353 447 53 204 282 31 100 140 195 125 151 307 139 19 429 308 172 360 124 278 126 3 32 66 74 183 279 376 156 314 254 67 122 87 341 425 7 247 377 93 45 179 310 115 69 350 166 > 22 1 -0.57 10 0.14 11 0.14 12 0.14 13 0.06 14 -0.29 15 -0.28 16 0.45 17 0.14 18 0.14 19 0.06 2 0.14 26 0.15 29 0.15 3 0.14 4 0.14 40 0.15 5 -0.28 6 -0.28 7 -0.29 8 0.14 9 -0.29 > 9 > 6 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 3 15 17 18 hydrophobe 4 2 3 6 7 hydrophobe 4 4 5 8 14 hydrophobe > 19 > 0 > 0 > 2 > 0 > 0 > 1 > 3 > 001A1F4900000015 > 16.2005 > 30.491 > 11370993 70 18188195503676386116 12054548 360 18196930200188680374 121448 382 18335697239427061720 12788726 201 17559956511523370249 13583140 156 17167869621544185544 13899415 154 18202558467968969877 14123250 116 18200604579117587192 14251740 79 18410299107861705246 14251745 187 18051964007292665184 14251757 17 18198892798648495744 14468879 13 17387694890833243349 14787075 74 18335982060283905863 15848702 105 18334287656629917002 17357779 13 17631179756845351856 17492 54 18335692892883384367 19765921 60 18041270011098512787 20510252 161 18335986457818915350 20765182 40 18341882044447889744 21141583 151 18272088301231862334 22749437 52 18336540517616671878 23352939 185 18055360390437987571 23419403 2 17200788088814578794 23557571 272 18197515101989302158 3524813 1 18264762345207867031 353137 74 18337950091201889467 394222 165 17751063735373956827 44154327 71 17193756321413782801 469060 322 17678201453416724779 526903 126 18410009901332049044 > 385.14 7.27 3.93 1.77 8.44 0.93 -0.53 -2.96 2.87 -1.41 -0.96 -0.61 -0.98 -0.84 > 728.299 > 238.3 > 2 5 10 $$$$