57400305 -OEChem-05042412393D 56 58 0 0 0 0 0 0 0999 V2000 -3.2117 -1.8668 0.2794 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5872 2.9615 0.1028 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 1.4883 -1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2985 -2.3949 1.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 -2.6885 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -1.1720 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.1147 -0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -0.3167 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 0.4336 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 0.6177 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 -1.3898 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -0.1659 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -2.1412 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 1.4908 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 -0.6973 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6929 1.8814 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 -1.2228 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 0.4654 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6393 0.9685 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 -0.4316 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2127 -0.4151 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3104 0.3344 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 -0.0239 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 1.4751 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -0.0588 -2.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7188 1.1168 1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 1.8665 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 -0.8014 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 0.9483 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 1.2028 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 1.3388 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 -2.1009 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 -0.9268 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.6752 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 0.5497 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 -2.8497 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -2.7053 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 2.3921 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 1.1689 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -1.5345 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3571 -0.3596 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8166 2.8953 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9725 1.9309 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8112 -2.2561 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 -1.2661 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 -0.9365 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3033 0.8915 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6270 1.4454 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3604 -0.3657 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.9979 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 -0.5856 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2018 2.0711 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 0.6849 -3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 -1.0035 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 -0.1082 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2676 1.4220 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 27 1 0 0 0 0 3 18 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 M END > 57400305 > 0.8 > 3 88 338 372 327 242 305 245 145 213 360 206 125 343 127 261 290 350 54 29 278 126 362 113 122 311 151 70 80 135 187 276 37 133 144 351 82 186 269 99 189 85 307 336 306 31 252 73 259 248 58 7 36 98 199 217 41 33 116 153 52 231 103 262 184 324 328 90 121 233 87 257 369 315 333 39 79 281 273 102 115 347 149 190 235 91 201 310 355 4 308 100 223 366 325 263 92 157 319 129 168 45 205 180 154 124 275 211 285 139 345 363 282 76 118 192 141 341 286 375 268 349 280 342 299 232 120 316 131 152 220 352 246 57 300 357 373 303 59 177 244 77 148 359 197 241 330 117 302 295 181 224 95 66 193 267 249 344 228 8 322 137 97 96 166 42 188 16 107 64 178 254 162 182 171 68 376 287 227 294 318 329 163 17 297 237 112 271 61 69 204 238 225 108 361 161 15 296 356 172 72 337 312 21 284 105 339 176 32 164 289 110 49 128 9 195 169 89 219 215 94 10 272 27 212 346 56 174 191 335 101 279 158 371 114 30 109 239 13 229 63 71 253 159 167 364 11 370 314 207 334 47 65 265 150 258 14 196 368 138 209 198 283 165 340 155 179 74 142 367 84 291 132 320 208 28 222 185 274 140 81 293 78 75 119 214 313 374 301 67 40 354 53 292 35 251 236 353 216 2 270 218 50 136 247 111 51 321 250 48 18 230 22 255 326 34 44 226 26 288 1 203 332 143 183 134 365 62 147 38 43 86 175 55 260 93 20 6 304 19 194 202 12 256 170 23 210 264 348 331 243 358 266 160 123 83 240 24 25 323 221 130 277 317 298 106 309 156 46 377 234 60 173 104 200 5 146 > 23 1 1.45 12 0.36 13 0.36 18 0.57 2 -0.19 21 -0.01 22 -0.14 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 0.19 3 -0.57 4 -0.65 46 0.37 5 -0.65 51 0.15 52 0.15 56 0.15 6 -0.85 7 -0.73 8 0.06 9 0.3 > 7.6 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 21 22 23 24 26 27 rings 6 6 8 10 11 12 13 rings 7 9 14 15 16 17 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036BDBF100000003 > 48.8478 > 35.54 > 10165383 225 18337110078221275625 10299344 5 13190341258200185512 10554248 39 17775291565014217020 10835480 77 18342452690729861384 11101153 10 9943514228519403418 11135926 11 18261101942519643062 11315181 36 16200148807410744289 11475781 23 17988932145689136196 12236239 1 18410575132730866490 12616971 3 17022627506684527638 14849402 71 14924813205721884182 14856354 85 15213028162877627579 15021287 119 17313105288771897276 15142383 8 18413387627898456120 15183329 4 16805598192534219578 15348495 7 18187649175794876744 15716309 27 11386365941458525401 15799311 1 13984664729025274968 16110190 28 17967819378804213685 17093844 174 18343299292501297091 18927931 339 12247680504533867607 20281389 69 18408608071304067873 20511986 3 17917704721769572174 20621476 66 18410859849859389205 21033648 29 18271795878594758136 21130935 74 18334855061298121346 21279426 13 18272941505180960894 21756936 100 18409165503068331103 21859007 373 18337388245545914372 21927370 108 17459476722965861387 23081809 10 18114747144000093150 23198884 109 18343017801040783069 23402539 116 17918277571084189710 23522609 53 16733853954756453868 23559900 14 17846212293550177992 249057 25 17750521848003478311 2747138 104 8646474224489878773 2838139 119 18413666915761230821 3009799 131 17561079194367137440 32027 91 17416149203973001302 4073 2 18114186388885885986 4144715 1 18116440439019431904 4169191 19 17274542169713587328 444769 64 18261109651821915498 504843 32 17632294613943625055 5104073 3 17823139093692097744 5385378 56 18114463336228646658 58083652 198 15357976827985747454 6328613 192 18413669097725657432 7226269 152 18273216382860960873 9996256 80 10737283546158553008 999808 66 8574425444078724217 > 524.65 21.55 2.37 1.33 27.39 0.19 0.19 -9.6 -2.93 -2.71 -0.08 -1.51 0.08 0.53 > 1076.248 > 302 > 2 5 10 $$$$