117793350 -OEChem-09042102403D 76 81 0 1 0 0 0 0 0999 V2000 -4.0667 -1.3814 -0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 -0.0014 1.5172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 -4.1611 -0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 -0.8739 0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4383 -0.3474 0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 4.2846 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 2.2128 -3.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -2.3836 -4.6435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 3.0172 -0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 3.4816 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7055 -0.2034 1.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 -0.6412 0.6774 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6655 -0.2562 1.5751 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7492 -1.9089 1.2145 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2041 -0.0266 3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2876 -1.1039 3.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 -1.9561 2.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -2.0752 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 0.9544 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -0.9205 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 -1.1031 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -1.1716 5.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -3.2009 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 0.8451 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 -0.6290 -1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7892 2.1828 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -1.2566 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -0.2121 0.3578 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1496 -3.3544 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -2.3821 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4823 1.9641 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 3.3018 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 0.8431 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -1.6555 -2.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 0.6709 -2.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8309 3.1924 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 1.8520 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 -0.0044 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 1.3371 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 0.9443 -3.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -1.3820 -3.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 -0.0821 -4.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 2.1674 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4463 -0.5250 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5569 0.3021 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4927 1.6461 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 0.2212 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 -1.1228 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 -2.7734 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 0.0300 3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 0.9313 3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 -2.7362 3.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 -0.2223 5.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -1.9626 5.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 -1.3699 5.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 2.2935 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 0.2481 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 -4.2241 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 -2.5199 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5320 1.8800 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 4.2558 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 1.3622 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 0.4032 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 -2.6656 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 1.4752 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 0.7405 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -4.8580 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3611 -0.2314 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 0.1309 -4.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 -1.5712 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4272 4.0286 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3580 2.2915 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 2.7926 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8275 -3.2162 -4.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 3.7495 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3699 0.5053 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 1 0 0 0 0 2 66 1 0 0 0 0 3 23 1 0 0 0 0 3 67 1 0 0 0 0 4 28 1 0 0 0 0 4 38 1 0 0 0 0 5 24 1 0 0 0 0 5 68 1 0 0 0 0 6 36 1 0 0 0 0 6 71 1 0 0 0 0 7 40 1 0 0 0 0 7 73 1 0 0 0 0 8 41 1 0 0 0 0 8 74 1 0 0 0 0 9 37 2 0 0 0 0 10 43 1 0 0 0 0 10 75 1 0 0 0 0 11 45 1 0 0 0 0 11 76 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 48 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 21 27 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 29 1 0 0 0 0 24 31 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 32 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 33 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 36 2 0 0 0 0 31 60 1 0 0 0 0 32 36 1 0 0 0 0 32 61 1 0 0 0 0 33 37 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 41 1 0 0 0 0 34 64 1 0 0 0 0 35 40 2 0 0 0 0 35 65 1 0 0 0 0 37 39 1 0 0 0 0 38 39 1 0 0 0 0 38 44 2 0 0 0 0 39 43 2 0 0 0 0 40 42 1 0 0 0 0 41 42 2 0 0 0 0 42 69 1 0 0 0 0 43 46 1 0 0 0 0 44 45 1 0 0 0 0 44 70 1 0 0 0 0 45 46 2 0 0 0 0 46 72 1 0 0 0 0 M END > 117793350 > 1.4 > 3 113 356 221 7 363 342 357 370 13 120 355 281 388 358 43 153 146 295 411 378 68 265 235 262 291 247 11 336 218 241 176 164 372 201 324 269 280 352 412 417 323 74 37 167 390 97 114 19 252 361 157 147 192 381 24 401 290 142 213 202 299 349 20 159 419 85 413 28 376 14 166 232 328 143 181 329 305 208 350 115 316 51 212 36 151 140 4 245 394 263 282 190 375 249 102 132 275 360 276 238 174 403 301 45 286 168 123 386 362 16 343 91 371 152 408 326 110 109 377 233 76 272 274 54 155 346 185 389 58 220 112 9 302 173 78 320 300 306 214 367 204 400 242 284 345 354 287 391 29 304 56 67 369 211 311 379 129 256 404 172 380 158 255 65 49 191 46 205 264 30 93 108 317 325 289 183 420 266 271 39 319 111 83 21 315 261 254 259 82 384 374 31 243 186 225 296 258 200 193 182 248 138 90 365 53 48 133 278 148 88 198 137 8 392 415 283 165 162 227 203 224 223 61 25 169 170 145 260 199 297 313 171 12 125 348 414 64 407 2 216 307 131 175 234 277 96 77 385 44 322 368 101 250 106 398 118 136 312 196 253 318 197 150 335 57 309 421 239 364 26 84 149 393 189 160 314 230 105 59 100 267 95 294 321 6 373 396 117 42 104 80 327 5 209 99 178 116 339 40 330 89 144 237 184 222 47 135 240 10 285 122 33 279 331 405 38 244 231 81 92 207 55 406 75 98 87 333 338 180 383 124 22 418 107 273 416 128 210 94 35 409 63 298 179 103 71 337 130 397 353 17 41 347 126 69 251 154 156 50 387 402 23 310 70 73 1 351 139 79 293 366 66 236 359 246 344 395 217 134 72 161 141 15 206 268 399 288 62 303 127 86 187 228 52 382 215 292 229 32 332 219 226 195 341 188 334 257 119 60 308 340 121 177 163 18 27 34 270 194 410 > 65 1 -0.57 10 -0.53 11 -0.53 12 0.06 13 0.14 14 0.28 15 0.14 16 -0.28 17 -0.29 18 -0.14 19 -0.14 2 -0.53 20 0.42 21 0.08 22 0.14 23 0.08 24 0.08 25 0.09 26 -0.15 27 -0.14 28 0.42 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 0.06 34 -0.15 35 -0.15 36 0.08 37 0.42 38 0.08 39 0.09 4 -0.36 40 0.08 41 0.08 42 -0.15 43 0.08 44 -0.15 45 0.08 46 -0.15 5 -0.53 52 0.15 56 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 64 0.15 65 0.15 66 0.45 67 0.45 68 0.45 69 0.15 7 -0.53 70 0.15 71 0.45 72 0.15 73 0.45 74 0.45 75 0.45 76 0.45 8 -0.53 9 -0.57 > 6.4 > 17 1 1 acceptor 1 10 donor 1 11 donor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 6 12 13 14 15 16 17 rings 6 18 21 23 27 29 30 rings 6 19 24 26 31 32 36 rings 6 25 34 35 40 41 42 rings 6 38 39 43 44 45 46 rings 6 4 28 33 37 38 39 rings > 46 > 0 > 4 > 0 > 0 > 0 > 1 > 994 > 0705624600000003 > 138.2365 > 86.313 > 10079526 1005 17917999338634422740 10930396 42 16082197662027077357 12422481 6 17603876614963130172 12608794 3 16226062098008063375 12728209 76 18201447999199594468 131258 38 12110368028810790977 13911987 19 16630521792259972571 14400156 162 15937238994166940584 14705955 166 17677047919748893565 15064981 113 16486984938652831276 15131766 46 18341883126536957746 15274700 34 17606991618132342843 15324884 4 17828242876450523675 15513586 35 17340133651347618536 15950262 2 18267306435269623121 18393751 57 18259705609780827811 19319366 153 18130503033503565394 19958102 18 14117530861061309932 20511986 3 17846771915342125802 21033648 29 18115887221472647891 22122407 14 18337678610788455648 22223350 30 13264122954863538745 3886686 26 16733561540682812241 392239 28 16009032825530757016 4394409 98 16988843894992599464 44802255 64 17704070715739751516 57527293 21 16443642280000036878 57527358 35 18126851483174779851 > 882.1 16.92 4.19 4.03 24.98 1.2 0.92 -8.55 18.1 -3.57 -2.29 -2.24 1.31 -0.13 > 1971.823 > 461.8 > 2 5 10 $$$$