5110655 -OEChem-04242407343D 55 58 0 0 0 0 0 0 0999 V2000 -3.7574 -0.3953 -1.0100 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -1.0810 -1.8807 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 -0.4957 -2.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 -0.7618 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -1.4494 -2.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 1.1847 -0.4422 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 -2.5225 -0.2844 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.9774 0.7426 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 0.8521 2.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 1.7632 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 1.3951 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 3.2622 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 2.8891 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 3.5541 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6086 -1.3260 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 -1.5563 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 -1.8129 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -2.2935 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 -2.7904 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 -2.5501 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -3.5828 2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 -2.0977 -1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 -2.5446 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.0486 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -0.2375 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 1.5655 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 1.8036 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 2.8485 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 3.0830 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 3.6058 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -0.3804 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 1.2836 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.6137 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 0.9168 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 0.9762 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 3.6850 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 3.7573 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 3.3643 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 3.0469 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 3.1844 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 4.6363 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 -1.1406 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 -1.6370 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -2.9293 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -3.0601 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -4.4926 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 -3.8960 3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -2.9850 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 -3.1467 -2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 -3.1625 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 1.4285 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 3.2803 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 3.6689 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 4.6027 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0213 -0.9507 2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 5 22 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 45 1 0 0 0 0 8 25 2 0 0 0 0 8 31 1 0 0 0 0 9 26 1 0 0 0 0 9 31 2 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 44 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 5110655 > 1 > 2 91 79 249 335 271 270 198 37 176 211 324 342 276 84 344 213 236 322 189 136 223 116 187 108 19 365 93 209 90 137 139 201 119 68 289 325 161 192 125 86 31 39 152 193 352 315 168 60 363 251 24 265 269 26 199 237 282 114 337 118 82 183 258 255 185 178 334 347 208 225 180 314 131 204 38 177 306 5 371 226 220 167 134 121 88 73 162 103 311 71 293 48 120 285 300 94 98 110 338 349 140 124 221 333 264 304 149 290 170 301 169 172 239 318 148 77 156 287 151 272 18 210 154 15 242 370 228 294 104 61 267 305 96 234 184 281 112 280 366 47 128 345 158 362 117 44 243 99 129 361 360 33 66 138 74 12 196 219 115 346 69 230 266 101 80 141 127 163 133 13 277 273 216 59 25 145 4 275 9 303 296 165 27 11 353 166 232 348 257 34 297 202 203 100 191 327 248 32 332 179 343 41 207 92 368 190 341 319 263 62 328 240 182 313 1 194 107 197 102 200 50 205 155 329 214 72 261 224 186 143 330 160 28 75 16 46 218 331 54 326 259 7 241 307 3 302 29 254 206 336 288 76 126 340 299 355 57 123 174 310 49 65 130 144 70 89 105 229 157 153 283 8 291 367 235 106 146 52 109 252 181 10 20 244 262 364 357 268 238 159 85 135 350 227 298 253 122 51 323 339 212 23 316 97 217 278 40 321 6 150 87 53 55 222 36 233 67 215 320 356 64 56 83 175 250 317 245 164 58 369 246 95 260 312 45 22 173 42 295 63 358 308 354 142 351 359 231 43 111 286 35 292 284 247 147 309 81 274 256 30 171 113 14 279 17 195 21 188 78 132 > 36 1 1.45 10 0.36 11 0.36 15 -0.01 16 -0.15 17 -0.15 18 0.12 19 -0.14 2 -0.33 20 -0.15 21 0.14 22 0.57 23 0.29 25 0.41 26 0.31 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.47 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.37 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.85 7 -0.55 8 -0.62 9 -0.62 > 8.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 3 8 9 31 cation 6 15 16 17 18 19 20 rings 6 24 26 27 28 29 30 rings 6 6 10 11 12 13 14 rings 6 8 9 24 25 26 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 004DFB7F00000002 > 70.4845 > 50.797 > 11221954 11 18412268354050140631 12107698 1 18272368620973472047 12156800 1 15743128123085900601 12422481 6 17696444336150768714 12633257 1 18259982643702688596 12788726 201 18269842063449097289 13122387 1 17978230456744137285 1361 2 17625249094109521311 14251757 17 17774718636981205434 14251764 38 18413108372465074809 14466204 15 18337101264452733178 14725015 67 18335967727830099217 17921350 177 18188507799728770216 19315092 285 16158738063908625746 19930381 70 17912356830112975743 20567600 299 17845936217305224748 20764821 26 18191608392027052792 21133410 62 17472731047385633401 22749437 52 18339917207629806577 23536364 44 17695396639071469932 3052486 1 18118125762743122486 3298306 158 17974569100752489369 35225 105 16951146073871885891 354706 35 17977930612318824797 392239 28 18262535736189711115 469060 322 17604162419904996997 5081480 168 17342978916909480502 508706 21 18337962190172020719 > 608.13 8.41 5.2 2.31 1.66 2.02 -0.07 1.92 0.46 0.72 -1.46 -0.8 -1.18 0.8 > 1282.394 > 341.8 > 2 5 10 $$$$