8977 -OEChem-03282412533D 43 45 0 1 0 0 0 0 0999 V2000 4.7220 0.1665 -0.6744 P 0 0 2 0 0 0 0 0 0 0 0 0 3.5197 -2.3941 0.1326 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 1.0846 -0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 3.8103 -0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9754 3.7388 1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 0.9301 -0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 -1.0821 0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 1.1512 0.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 -0.2161 -1.9943 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6557 -2.9770 0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -3.2704 1.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 -3.2024 -1.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 -2.1074 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 0.2423 0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 0.5715 -0.8586 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 -1.7224 1.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3949 -1.1862 -0.3321 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0260 0.6864 -1.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 2.5760 0.5979 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5105 2.5034 1.1841 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8898 1.4310 -0.4163 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3316 2.0194 0.0017 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6284 1.3396 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -0.0874 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -0.7850 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 -1.2814 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4343 -1.9050 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0997 -0.0342 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 2.4988 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.7622 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 1.7228 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 2.8387 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 0.4592 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 2.0273 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 3.7795 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 3.6070 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 -0.7915 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 1.4617 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7873 1.5698 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9778 0.3537 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0558 1.9317 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -4.0925 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 -4.0123 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 35 1 0 0 0 0 5 20 1 0 0 0 0 5 36 1 0 0 0 0 6 23 1 0 0 0 0 8 41 1 0 0 0 0 10 27 2 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 15 38 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 2 0 0 0 0 18 28 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 26 2 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 M END > 8977 > 0.8 > 1 266 197 305 287 358 26 158 28 112 44 292 321 71 118 349 380 42 362 255 330 98 252 263 109 195 120 296 171 279 66 17 332 81 329 204 3 320 160 311 257 90 274 91 203 309 47 48 395 253 22 218 53 397 262 189 149 137 222 56 345 302 299 319 9 348 35 154 127 38 8 289 80 128 208 313 194 23 139 46 341 40 169 328 138 43 176 248 32 265 172 340 312 303 350 50 199 161 307 245 177 6 251 202 229 220 215 52 110 387 76 167 227 327 323 285 27 79 103 308 173 322 151 34 62 236 117 339 7 134 162 306 315 33 115 300 258 213 107 88 354 223 10 399 69 37 297 178 196 316 105 357 344 282 226 351 191 41 294 85 278 83 270 389 217 93 184 228 89 371 256 156 129 383 214 181 122 237 99 325 182 168 338 390 104 114 295 45 304 201 31 284 145 211 15 225 70 331 200 188 368 233 95 381 216 276 243 193 175 19 230 234 293 5 212 318 326 146 335 119 51 346 4 192 261 135 219 333 106 153 210 254 163 310 224 140 280 165 385 67 366 343 82 241 64 101 130 267 121 150 102 86 394 111 77 240 20 159 235 144 249 342 283 157 353 291 84 392 166 376 324 155 290 87 386 373 336 250 286 16 68 400 281 260 25 277 108 369 317 13 246 14 377 74 136 384 24 187 231 382 126 363 61 164 298 78 221 60 92 364 314 269 116 63 273 147 141 242 360 170 247 206 355 393 275 18 174 97 59 388 133 65 49 113 11 205 152 268 180 370 123 96 29 73 374 124 198 244 179 186 21 359 272 132 143 148 259 264 36 356 183 54 238 57 352 30 2 391 365 94 12 190 367 232 72 396 347 207 301 361 337 398 39 125 239 58 209 185 288 100 55 131 142 372 75 375 334 271 378 379 > 37 1 1.51 10 -0.57 11 -0.77 12 -0.77 13 -0.7 14 0.05 15 -0.53 16 -0.57 17 -0.66 18 -0.85 19 0.28 2 1.51 20 0.28 21 0.54 22 0.28 23 0.28 24 -0.07 25 0.04 26 0.14 27 0.87 28 0.55 3 -0.56 35 0.4 36 0.4 37 0.15 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.5 42 0.5 43 0.5 5 -0.68 6 -0.55 7 -0.54 8 -0.77 9 -0.7 > 7 > 19 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 15 donor 1 17 donor 1 18 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 acceptor 1 9 acceptor 3 14 16 25 cation 4 2 11 12 13 anion 5 14 16 24 25 26 rings 5 3 19 20 21 22 rings 6 15 17 24 26 27 28 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 0000231100000001 > 15.5664 > 96.729 > 11796584 16 18186513328221478505 12553582 1 18272364300236222534 12760667 363 18343023242236956172 12788726 201 18339924792673608618 13134695 92 17630889511535652889 13402501 40 18335420218157610314 13631057 29 18341341011696911308 14251757 17 17968367962202337975 14790565 3 17618223906277362929 14840074 17 17704072910320405303 14866123 147 18052257298236233753 14931854 50 18334305232253342662 15183329 4 18408602544156022069 15664445 248 17822007666199599948 15927050 60 17478327995631331708 17349148 13 16845302691126087925 17492 89 18197216949965823622 17909252 39 18271816666627230706 18222031 100 17704352177837029596 21250096 35 18341895194698752886 21279426 13 18263918857134480749 21315764 371 15769479993815386279 2215653 11 18410567401504637511 23559900 14 18263918994294300765 25222932 49 18270682111728362590 2871803 45 18411423908357289796 3004659 81 17968090894347629546 3421961 26 18270119165774275144 345986 75 17775568619551468177 463206 1 18266744769068434726 5265222 85 17757557726342740188 5283173 99 18114456756617947429 5309563 4 18341056318835024243 > 494.46 12.69 4.13 1.26 1.42 0.61 0.11 -7.79 4.39 -2.02 -1.61 -0.28 0.06 1.06 > 1026.649 > 284.7 > 2 5 10 $$$$