61206 -OEChem-10081908533D 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 3 0 0 0 5 11 1 0 0 0 0 6 9 2 3 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 > 61206 > 1 > 23 19 131 123 294 426 311 242 71 106 58 248 196 29 413 35 181 322 278 280 252 70 173 367 270 254 129 401 423 119 230 274 139 404 197 427 188 50 77 117 302 190 140 221 376 245 211 255 94 422 395 105 417 337 305 224 194 63 238 96 43 385 359 340 12 303 198 183 244 213 419 45 317 235 89 69 151 361 418 73 425 227 83 326 360 350 101 416 381 282 162 2 42 247 306 108 299 147 225 51 325 82 184 332 206 283 371 158 116 90 241 39 295 91 364 273 146 27 67 355 328 353 92 258 25 354 351 369 88 297 384 392 33 68 310 308 291 53 163 164 414 57 406 32 231 415 95 329 398 191 400 389 383 261 170 391 8 296 352 125 26 85 149 65 75 202 402 387 156 171 97 301 315 31 263 374 192 373 111 138 16 386 394 103 408 363 271 226 331 87 126 36 377 201 55 178 356 154 276 421 345 165 167 334 186 102 18 185 223 115 292 59 309 424 24 218 319 229 169 204 5 324 342 93 275 30 79 293 189 287 285 207 157 148 98 358 128 366 239 222 286 124 396 268 320 38 410 269 336 40 180 145 264 288 348 166 382 159 236 113 141 215 232 37 112 267 118 168 420 234 407 233 256 209 193 372 259 249 405 61 393 339 1 321 179 187 251 349 47 153 403 80 300 177 357 81 279 46 137 304 48 347 205 217 253 379 143 243 208 72 214 13 200 107 228 370 219 176 330 277 133 411 390 11 380 298 120 44 284 257 409 237 41 22 175 265 10 203 9 144 312 199 182 314 152 155 127 323 412 20 136 212 397 378 6 17 313 290 289 272 172 250 4 64 54 266 316 365 150 281 34 104 15 195 307 335 56 216 122 362 121 344 60 76 338 260 99 262 109 346 375 74 220 21 134 28 3 49 142 318 135 114 62 132 327 86 343 368 246 14 130 66 210 240 388 78 7 84 52 399 333 160 100 174 110 341 161 > 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 > 0 > 2 > 0 > 1 > 3 > 0000EF1600000017 > 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 $$$$