14427 -OEChem-06181321173D 53 55 0 0 0 0 0 0 0999 V2000 -5.0287 2.8170 -0.1174 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3735 1.4414 1.5236 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 2.5278 1.3959 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 -2.3501 0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -1.3534 0.6012 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 0.3228 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 1.3591 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 -0.0028 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 0.8695 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -0.9590 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 2.6033 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 1.2368 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -0.1922 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 -1.9657 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 2.2404 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -2.3368 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1391 -3.4791 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -2.9751 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 -1.3196 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 -0.2926 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 -1.3130 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 0.7556 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 -0.2648 -2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 0.7694 -1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 1.8611 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 1.6661 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 0.8887 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5896 -0.5448 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -0.6740 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 1.7157 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 1.2601 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 -0.6856 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -1.4463 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 3.2571 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 3.1783 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 1.7146 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 0.9336 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 0.2678 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -0.4893 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -2.7843 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -2.3809 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 3.1461 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6813 1.8162 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 -1.8615 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -2.7431 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 -4.1539 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -4.0910 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 -3.8306 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 -2.3048 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 -0.3083 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 -2.1142 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 -0.2576 -3.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4207 1.5761 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 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 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > 14427 > 0.8 > 4 113 314 205 127 227 2 104 192 183 315 281 71 326 239 325 169 226 117 289 304 17 195 200 164 311 145 235 132 275 255 309 1 95 97 260 3 78 259 20 265 199 188 308 81 115 322 53 142 207 99 310 231 100 148 286 173 105 124 316 110 111 107 240 32 292 218 8 282 206 86 128 23 203 143 112 307 46 151 321 129 252 73 160 264 214 103 177 108 29 168 211 155 57 96 262 181 215 312 62 30 317 18 35 79 184 204 144 65 283 55 61 324 126 137 149 295 162 279 60 253 313 242 234 40 180 256 138 147 37 238 174 233 146 182 22 273 67 189 257 157 287 167 261 118 246 187 69 212 33 36 248 119 51 170 141 163 216 193 161 47 194 320 21 70 10 302 284 59 221 31 323 179 63 201 11 135 208 58 106 209 165 271 26 116 42 109 319 250 56 153 288 123 125 191 121 237 5 186 85 101 49 217 102 171 24 88 258 13 64 198 290 278 219 276 267 139 249 84 89 272 176 225 66 34 77 266 75 178 44 254 318 28 45 38 98 223 130 156 245 229 220 72 154 68 43 274 9 50 301 6 131 300 230 7 54 150 80 27 294 228 247 120 158 39 197 41 196 91 280 136 232 298 263 305 114 83 296 268 297 277 244 122 291 48 82 52 285 94 243 19 93 190 12 90 222 166 152 299 172 236 133 87 210 306 303 134 224 213 25 293 175 16 140 269 76 15 74 270 251 202 159 241 185 92 14 > 20 1 -0.34 13 0.27 14 0.27 16 0.27 18 0.28 19 0.08 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 1.16 3 -0.34 4 -0.36 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 > 8 > 5 1 4 acceptor 1 5 cation 6 19 20 21 22 23 24 rings 6 5 6 9 10 13 14 rings 6 6 7 8 11 12 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000385B00000004 > 50.2389 > 25.374 > 10042902 136 11202850291811103541 10928967 22 9511187382033234996 10937287 8 18410856538397626835 11049842 53 17272842113735521743 11135609 201 18410293657173745219 11720765 8 17770511833207345910 12107183 9 18187629311961965018 12363563 72 10879988081932404999 12422481 6 17386826384448236826 12788726 201 17417256403254288913 13103583 49 11242238611563047094 13544653 18 10879993570926996026 13590594 115 17686333166881260026 13828863 39 18339373989547206841 14251764 30 10809886463841802224 14251764 38 18051973916236423904 14251764 75 18340494378594595521 14429115 67 8718532901107620975 14848178 96 18408598158740977902 14950920 106 12973596751192911998 15119646 57 17560254616433706913 15163728 17 18272658947545684678 151778 21 18263646169349718439 15188451 53 12396300391601191145 15342168 16 18264205821242795839 15880784 105 10809342230875581518 18222031 100 10159697980437739402 18608769 82 18268992154251637523 20238998 120 17544482311429221779 21033650 10 18046366372891259958 21365058 113 17263863390440858031 21401589 2 18187086182438355315 21756936 100 18342457071137431035 21864079 5 18339921515856615859 22393880 68 16486965241484100638 235170 7 16558753459452275796 23559900 14 18411982486503917842 283562 15 18117272769259491515 2838139 119 18201994486901657040 312425 83 17632303337000499678 328310 1195 16701164447850703056 328310 18 17775015634165123720 3459 39 18265874961118551568 3459 83 18199186192386636958 38570 142 18269572566760933726 4098825 35 17988653990252965230 437795 70 13182459881716768347 445580 125 18335421288073718550 46194498 28 15911904236022918888 469060 322 16588588737790313003 474 4 18194110825327507795 5048184 11 18411417276616554825 5104073 3 17895466046957182410 5283173 99 18270682112207929456 57724786 102 18262795164418977842 6034566 193 18261109686466653261 613672 6 11671769447329676175 6328613 192 18042405893643241172 633830 44 18411700950321531558 7288768 16 18114187440751849507 7808743 9 18410575123402382299 88748 71 10159398943519174925 > 481.82 13.32 3.63 1.65 4.31 1.06 0.4 -13.03 0.06 -1.36 -0.73 -1.11 -0.23 -1.64 > 1004.586 > 273.8 > 2 5 10 $$$$