60580050 -OEChem-05052413283D 64 67 0 1 0 0 0 0 0999 V2000 -3.6662 1.0452 1.0318 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 0.7782 2.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0436 1.2641 0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 -3.4052 -0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0236 -0.1907 0.0343 N 0 0 1 0 0 0 0 0 0 0 0 0 4.2985 -0.1243 0.5282 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1479 1.7501 -0.6654 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 -1.8290 0.5358 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 -1.5903 0.4920 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5638 -2.1554 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 -1.9340 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 0.0040 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5431 -0.4754 -1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -2.3912 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 0.8042 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -0.4507 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 2.0757 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 0.8209 -1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 -1.3372 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 2.4148 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 -2.0762 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -2.3013 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4695 2.9636 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -1.6101 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 3.4246 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 2.4871 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -3.2336 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 -3.4587 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 -3.9249 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 4.5070 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6006 3.5694 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 4.5794 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 -1.6339 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3879 -1.6639 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -3.2253 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7897 -2.2312 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 -2.5725 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 1.0440 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 -0.5587 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 -0.3743 -2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 0.1426 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0051 0.3279 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 1.0956 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4146 -1.0826 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9485 -1.0034 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5012 2.6308 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0445 2.7169 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 0.5345 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 1.2951 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -1.0792 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 -1.9911 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 -0.9772 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 2.7194 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 3.6340 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 3.5110 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 -0.7070 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3853 3.3918 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 1.7063 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -3.6079 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 -4.0463 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 -4.8259 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 5.2931 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 3.6249 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 5.4219 -0.8114 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 5 1 0 0 0 0 1 20 1 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 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 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 30 1 0 0 0 0 25 57 1 0 0 0 0 26 31 2 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 60580050 > 1.2 > 3 76 348 353 338 140 135 191 310 35 409 50 358 108 393 141 367 396 385 244 397 355 347 22 186 294 185 390 207 260 170 64 342 386 63 182 31 375 213 203 147 376 315 57 116 398 405 289 277 387 286 351 379 265 364 146 206 166 275 363 370 360 226 132 171 26 306 301 357 313 235 104 178 232 227 369 23 157 240 123 131 210 247 121 336 192 339 380 270 326 117 118 129 55 168 198 304 41 188 337 261 187 184 377 349 305 239 372 302 32 164 219 110 154 234 73 197 114 365 167 249 66 411 130 254 169 127 250 316 319 82 205 101 368 4 362 345 267 230 356 255 317 176 395 128 222 334 399 288 144 156 143 371 125 51 312 291 410 400 341 276 99 259 138 264 60 320 406 263 69 290 36 332 194 97 324 96 136 77 271 280 359 246 257 15 378 68 39 273 5 94 44 52 124 394 297 407 190 295 80 155 221 106 309 163 322 228 208 229 62 40 153 183 350 284 384 361 107 199 28 225 311 391 89 327 354 175 13 220 401 236 216 373 224 93 262 382 34 85 238 279 374 340 251 307 258 204 383 134 109 33 139 282 8 325 296 389 196 285 209 328 212 343 266 87 223 243 43 283 201 160 115 72 161 274 162 256 122 392 126 269 79 49 237 217 318 45 321 323 14 233 298 133 150 245 70 268 21 344 112 408 193 84 19 102 177 91 214 300 180 137 98 333 330 48 181 27 189 11 7 151 47 17 303 120 202 95 149 352 58 53 211 241 119 88 16 103 75 248 100 172 111 179 37 6 113 105 281 20 158 404 145 329 293 174 81 56 9 86 2 152 412 46 231 59 24 142 54 287 299 335 195 71 165 25 67 346 65 402 314 61 12 253 278 331 74 78 90 272 159 42 200 218 173 252 10 30 388 381 215 92 1 38 18 29 292 83 366 242 403 148 308 > 39 1 1.45 12 0.36 14 0.57 15 0.27 16 0.27 17 0.27 18 0.27 19 0.41 2 -0.65 20 -0.01 21 -0.14 22 0.12 23 0.27 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 4 -0.57 5 -0.85 52 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.81 8 -0.55 9 0.42 > 9.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 1 8 donor 6 20 25 26 30 31 32 rings 6 21 22 24 27 28 29 rings 6 5 9 10 11 12 13 rings 6 6 7 15 16 17 18 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039C60D200000003 > 74.3158 > 50.766 > 10670039 82 18412548717416214206 10871710 139 18412259515634997997 11059048 146 17767417781558990920 11136131 41 18261943065321454258 11513181 2 18271527477277217126 12788726 201 18263645229253099040 13627167 48 18338531759155368396 13911987 19 18337378448551718407 14251764 38 18264765467960470266 14394314 77 18410864265508340961 14705955 166 13263213633320040598 14840074 17 18336839636055777729 14932702 115 18201145551897825056 14950920 106 17386006105397099506 15001296 14 18262519311739314120 15320291 9 18120367662695062092 15320467 1 18266458896340527640 15575132 122 18408041792872584129 15961568 22 18411138069198044702 16992787 43 18409725133302664093 19611394 137 17898865800871448307 20764821 26 18192996147721855876 21049683 271 18191017014566145543 23379529 103 12716066333106137709 4487111 67 18410011009998873792 469060 322 18266477557946893499 4756261 7 18054539974913072585 50677037 204 18266463298872014100 53794403 172 18049444734132947844 6036956 94 18260831492529192797 6176135 31 18049999991837054072 6371009 1 18265314176166159778 6608658 132 18270109248826703222 > 624.86 13.91 6.43 1.49 16.79 3.36 -0.06 6 -3 -1.43 -1.23 -0.24 0.21 -1.88 > 1308.064 > 353.1 > 2 5 10 $$$$