45553364 -OEChem-03192400373D 52 54 0 1 0 0 0 0 0999 V2000 -1.7876 -0.0549 1.3230 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 0.5376 1.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5786 -0.4980 2.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 -2.2590 -2.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 0.6311 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 3.0617 1.6973 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0093 2.7401 1.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 -1.3468 0.2066 N 0 0 1 0 0 0 0 0 0 0 0 0 1.5192 -0.9717 -1.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 2.3950 1.2001 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5350 -2.3199 0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9823 -3.4260 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2927 -4.0874 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -1.9777 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 -3.0428 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 -2.8550 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 -1.7454 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 1.0625 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 1.3098 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 1.6967 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.2970 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8645 2.1911 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 2.5780 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 2.8254 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 -0.4116 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1421 3.7677 -1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 -0.4384 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 0.6582 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 1.2771 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 -1.7967 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -4.1874 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 -2.9966 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -4.6709 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6145 -4.7936 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 -2.4193 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 -1.2400 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2801 -3.5375 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 -2.5956 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 -3.5353 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 -3.4485 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 -1.0541 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -2.1874 -2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 -0.1601 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5444 0.8278 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 1.5119 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8952 2.3765 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5485 3.0666 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1994 3.4825 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8318 3.7667 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 4.7844 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8609 -1.1562 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6446 0.9553 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 45553364 > 1 > 1 84 332 90 81 328 306 286 95 75 19 45 142 377 268 44 72 241 346 61 40 205 333 318 296 220 62 246 91 35 167 89 324 39 362 171 13 144 369 263 243 172 223 249 276 100 334 178 198 28 57 134 336 37 200 51 247 302 270 293 64 92 213 359 87 262 259 196 366 191 314 129 375 6 212 21 99 269 108 194 83 71 266 315 48 23 337 320 186 374 18 41 86 80 203 105 192 63 281 214 76 209 24 78 364 323 14 158 120 96 77 49 132 26 111 273 20 149 180 304 225 219 274 147 139 114 264 22 355 166 43 121 73 251 356 179 88 164 131 372 344 258 36 210 141 331 133 117 50 11 239 226 128 197 341 137 284 152 351 106 69 292 12 347 221 340 130 93 168 154 335 360 342 82 32 229 376 353 56 252 201 253 115 119 218 190 15 358 311 231 175 143 321 16 113 350 151 234 123 291 109 361 9 245 118 103 155 53 127 312 303 250 202 267 237 135 34 357 329 242 79 290 352 2 153 67 52 162 371 283 373 265 238 255 280 30 338 316 322 184 98 261 66 107 126 297 204 206 310 260 325 97 116 367 345 140 327 282 85 148 348 31 60 326 288 177 188 150 368 122 215 208 169 38 195 17 189 185 354 230 5 146 289 233 10 256 42 125 330 182 47 8 343 55 236 157 68 370 365 275 278 163 165 339 156 173 211 349 227 294 217 199 181 170 279 319 29 308 299 313 74 54 174 295 232 300 112 70 7 65 159 305 244 176 59 3 287 317 4 58 94 228 248 271 101 124 309 285 110 224 257 33 160 216 145 222 363 193 25 104 254 277 301 240 207 102 183 27 307 187 235 298 161 272 136 46 138 > 32 1 1.45 10 0.96 11 0.36 14 0.36 17 0.3 18 -0.01 19 -0.15 2 -0.65 20 -0.15 21 0.71 22 -0.15 23 -0.15 24 -0.14 25 0.05 26 0.14 27 -0.15 28 -0.15 29 0.22 3 -0.65 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.28 51 0.15 52 0.15 6 -0.52 7 -0.52 8 -0.85 9 -0.73 > 9.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 5 5 25 27 28 29 rings 6 18 19 20 22 23 24 rings 6 8 11 12 13 14 15 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02B716D400000001 > 43.6042 > 55.934 > 10074138 170 17968663825657477627 10838868 49 15285624444599313405 10930396 42 17836059540476310490 11135609 127 17539673718000602549 11399939 17 8642201565692922485 11725454 13 18189338974457985831 12107183 9 17970056756866831010 12422481 6 18123778566791275755 12596602 18 15792317975705483972 12769317 202 18195805167738494661 13402501 40 18337954476669928428 13583140 156 18342465837472046766 13642711 20 18120638159481942861 14251764 30 10879691196581472925 14251764 38 18337390542820525020 14725015 67 18050555245509650376 14932701 244 18198889466054405535 20554085 129 17751353994034015605 21033648 29 18261402083149649636 21049683 118 18115012009963678467 21304303 282 18261099769545993855 21315764 268 18271250520764272026 23559900 14 18130234744524943902 3187 122 18048037664054662667 3298306 158 18265607702193498265 376196 1 18341048510684915135 4015057 19 17917714548058367248 4371632 12 16700589402736541808 495365 180 17609221156608078375 508706 21 18409169951910735980 57527585 21 17060071323423259289 6009941 240 18409451363534224814 6086070 43 18129666297108511654 9981440 41 17896330129799757555 > 550.5 11.9 5.24 1.97 10.14 1.61 0 -12.45 0.98 -4.85 -0.4 0.33 -0.26 5.11 > 1147.894 > 312.7 > 2 5 10 $$$$