10427486 -OEChem-12282219553D 51 52 0 0 0 0 0 0 0999 V2000 4.5018 -0.7837 0.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 1.7335 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 0.8289 2.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8333 -1.0515 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -2.8153 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -1.6132 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 -3.1855 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 0.7653 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -0.3460 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 -2.0973 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 -1.7557 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 2.1272 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 0.6365 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 -0.6308 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 -1.1316 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 -2.0832 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 2.7764 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 -0.1257 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6528 -1.0774 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9804 3.1580 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 -0.0987 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 3.8048 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 2.9588 -1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -0.7347 2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 0.7410 2.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -2.6583 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 -3.6761 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -3.4286 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 -4.1063 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 -0.2314 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 -2.7411 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 2.7922 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 2.0287 -2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 -1.2063 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -2.8427 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 2.9616 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0948 0.6888 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 2.5324 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 3.9085 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 4.8049 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 3.2097 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 2.0653 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 2.8247 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 3.8364 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 -1.5449 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 0.2322 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 -0.8613 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3545 -0.2887 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 0.8483 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 -0.1733 3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 1.5846 3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 14 2 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 10427486 > 0.8 > 3 104 200 327 186 397 27 75 117 154 94 392 333 402 440 421 207 336 5 263 403 323 206 229 365 163 357 276 268 44 329 391 293 317 185 414 129 352 246 238 262 264 37 9 133 166 197 372 379 435 2 363 62 337 362 385 113 300 216 56 272 156 347 42 349 140 174 322 399 261 344 134 258 120 208 38 81 79 266 13 394 66 250 303 405 277 398 308 413 312 35 123 380 211 114 269 359 281 251 428 433 182 72 30 292 74 434 209 309 287 115 33 334 441 387 382 169 290 41 304 168 267 332 215 50 11 302 242 34 84 111 1 218 350 381 61 217 395 279 6 422 69 188 345 48 184 116 234 220 360 274 130 157 386 99 148 67 294 192 125 52 265 15 236 89 204 96 390 210 232 91 144 366 73 118 107 131 176 376 167 341 29 351 53 438 82 22 270 12 306 128 78 417 346 233 297 224 318 179 252 235 68 247 408 97 26 374 110 283 137 326 425 59 119 103 189 237 171 423 63 315 76 202 354 364 244 311 289 401 212 155 136 158 124 57 412 213 280 151 86 170 245 23 325 320 40 194 340 87 319 231 429 138 180 141 273 282 183 240 288 400 39 328 187 275 191 228 181 18 132 150 411 195 122 407 64 201 112 77 147 383 20 406 145 24 248 106 230 331 146 314 83 25 8 243 369 298 126 436 371 143 14 152 377 21 47 375 58 404 409 316 259 46 305 98 121 299 260 358 51 418 227 172 254 324 45 90 139 101 355 60 92 36 221 93 222 226 95 127 108 396 135 177 348 54 49 415 159 65 307 225 153 239 291 4 278 109 368 437 342 32 55 241 310 253 203 367 164 28 285 384 257 255 161 249 19 378 284 43 16 31 160 439 85 7 296 353 105 223 419 17 175 432 388 10 389 335 442 361 80 420 393 356 142 313 178 427 410 193 443 199 424 321 88 71 256 431 370 426 271 338 301 173 149 100 286 162 198 416 102 70 196 295 339 219 330 214 205 373 190 343 165 430 > 33 1 -0.36 10 -0.14 11 -0.15 12 0.28 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.29 18 0.08 19 0.08 2 -0.53 20 -0.28 21 -0.15 22 0.14 23 0.14 24 0.28 25 0.28 3 -0.36 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 4 -0.53 48 0.45 5 0.14 6 -0.14 7 0.14 8 -0.14 9 -0.15 > 7 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 3 20 22 23 hydrophobe 6 10 15 16 18 19 21 rings 6 6 8 9 11 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 26 > 009F1C5E00000003 > 78.9097 > 35.521 > 104564 63 18263943067474608340 10674148 151 12974427900680116838 10708813 3 17908147920913635780 11370993 70 18055072064555436024 11578080 2 17842833330724351081 12156800 1 17469827391483638721 12422481 6 17831047653392934721 12507560 18 17095794473405504979 12553582 1 18265357125148114245 12788726 201 18261110768755992464 13004483 165 18263347209566225688 13140716 1 18337121175293311179 13583140 156 17606969665768645075 13965767 371 18196964152126591448 14081887 123 18269832030241502248 14790565 3 17468481864361952252 17349148 13 18271530895812838063 192875 21 18341050808602876151 20600515 1 18058734744046149667 20715895 44 18339640036948512615 22113638 7 18197497539777864295 23419403 2 17559082532817467449 238 59 16747621721484924901 2748010 2 17615995221391284055 35225 105 17775851211441487372 484985 159 16954190445898285378 513532 50 17613953734158918117 5171179 24 17983571897729081998 > 491.01 6.64 4.24 1.98 2.68 2.53 1.35 -1.92 1.33 -2.1 -1.4 -0.07 0.51 -0.49 > 1030.831 > 278.2 > 2 5 10 $$$$