6072 -OEChem-09042107463D 55 57 0 1 0 0 0 0 0999 V2000 0.6157 1.2605 0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 0.5022 -1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 4.4960 -1.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 4.4768 1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 3.0690 -2.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 0.9131 3.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 -4.0149 0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -2.5071 -2.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 -0.8224 1.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5703 -0.9895 1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 3.7939 -0.7714 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6244 3.3395 0.4042 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8851 2.6009 -1.4779 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1450 2.3668 1.3009 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5459 1.6526 -0.4777 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7353 1.8090 2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -0.4727 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -1.7644 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 -0.1526 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -2.0956 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -2.7431 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -1.9362 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 -1.1313 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -1.5744 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -2.4265 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -1.4183 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 -2.5211 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -0.1740 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 -2.3765 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5314 -0.0294 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3738 -1.1305 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 4.5074 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 2.8726 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 2.0684 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 2.8593 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 2.1527 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 2.6008 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 1.2520 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 5.2375 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 4.8951 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 3.5466 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 0.2162 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 0.8464 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -2.8873 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 -1.1718 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -2.3407 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 -0.6470 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -3.1883 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 -3.4958 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 0.6883 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -4.5495 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8675 -1.6167 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6366 -3.2423 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 0.9437 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0218 -1.8509 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 21 1 0 0 0 0 7 51 1 0 0 0 0 8 20 2 0 0 0 0 9 23 1 0 0 0 0 9 52 1 0 0 0 0 10 31 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 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 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 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 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 M END > 6072 > 1 > 1 236 3 133 428 305 141 252 360 231 11 332 425 405 287 348 247 232 317 99 190 342 78 67 6 241 411 354 274 310 331 355 307 64 251 205 335 145 33 17 337 350 85 433 341 170 130 316 273 124 23 392 358 333 65 396 182 276 421 188 262 409 91 415 142 219 191 426 41 368 383 343 345 339 419 180 308 220 420 397 272 312 387 7 138 356 147 193 223 239 54 149 375 165 77 203 110 32 309 61 386 430 320 176 340 319 196 18 289 371 349 103 155 381 246 235 402 206 385 414 175 280 266 292 12 125 75 216 372 181 198 270 161 82 359 325 28 189 377 282 62 137 353 39 245 60 304 240 265 435 45 384 363 382 121 9 144 301 120 131 153 13 86 422 253 255 376 408 167 215 157 192 98 275 200 14 30 49 416 76 357 213 259 226 57 118 195 117 4 36 330 399 69 318 73 323 15 329 315 158 269 229 288 237 29 68 143 221 394 173 113 72 136 364 115 412 199 248 207 126 194 22 162 24 52 293 406 74 225 218 106 53 8 79 224 107 228 233 401 214 295 87 436 311 326 5 134 129 404 243 104 369 44 16 367 160 208 38 261 20 263 334 403 222 135 278 26 271 283 92 19 407 264 43 279 432 336 211 46 379 298 258 168 374 209 230 164 395 93 25 344 299 361 338 417 303 398 210 169 429 351 123 281 102 186 322 48 148 306 366 424 37 55 373 114 294 238 234 244 201 70 365 42 212 268 163 388 154 256 21 346 151 127 109 423 393 10 434 94 71 178 242 122 34 297 47 2 50 327 152 389 313 284 100 59 321 324 177 66 362 27 56 296 285 51 187 254 183 290 413 31 171 84 159 35 116 257 179 156 150 63 40 172 185 400 410 380 140 81 302 83 101 250 97 427 90 111 227 146 132 314 390 418 89 112 267 166 286 128 352 328 202 119 95 391 291 300 174 96 204 277 431 80 378 217 347 108 58 139 184 260 370 88 105 197 249 > 44 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 0.09 19 -0.15 2 -0.36 20 0.42 21 0.08 22 0.06 23 0.08 24 0.14 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 52 0.45 53 0.15 54 0.15 55 0.45 6 -0.68 7 -0.53 8 -0.57 9 -0.53 > 8.2 > 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 donor 6 1 11 12 13 14 15 rings 6 17 18 19 21 23 25 rings 6 26 27 28 29 30 31 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 42 > 000017B800000001 > 95.2195 > 86.34 > 10162869 55 18130502029641956303 10190108 129 18338246947084806426 10688039 33 18335136449673320007 1100329 8 17905605854810384452 11370993 70 17262992559661022832 11421498 54 18260540083366576842 12156800 1 17398056683949332881 12422481 6 17982746172964516705 12633257 1 18336829788044161191 13965767 371 17703213062495788726 14955137 171 18271812379659064910 151778 21 18048887591507625573 18336668 15 18342449378724156611 20465049 17 17836393774957437333 23559900 14 18192135200627756815 345986 75 17751335340563554090 392239 28 17845631734436844298 469060 322 18262242114707681888 474144 1 18267036114116868501 57527573 199 17053578947769355113 60111433 81 17060051618799413777 6086070 43 17970880402882406487 > 579.27 9.37 5.64 2.04 9.97 5.42 -0.5 -9.21 -3.83 -1.27 1.17 -0.68 1.22 -1.49 > 1237.57 > 318.3 > 2 5 10 $$$$