65906 -OEChem-09282122593D 57 61 0 0 0 0 0 0 0999 V2000 -2.3594 5.3230 -0.7776 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2887 -2.8160 0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 -1.2507 -0.6166 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 0.6283 -0.5125 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 -0.8318 0.5377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -2.3630 -1.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 -1.0836 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 1.1649 0.1358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 -0.3719 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -0.8639 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 0.2246 -1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 -1.8512 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 -0.7613 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.5105 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 2.0135 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 0.2812 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7239 -1.2750 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 0.1756 1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7469 -2.2301 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8451 -0.9331 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 1.5538 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -2.8932 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0357 -1.6030 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0901 -2.5659 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 -1.6189 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 1.9333 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 2.4269 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 0.6863 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0879 -0.6003 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 3.2109 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 3.7045 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2491 4.0966 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 -1.2126 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 -0.0128 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -1.3465 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 0.5220 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 1.1162 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 -2.7654 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 -2.1472 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 -0.2600 -2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -1.6109 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 2.3985 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 2.6861 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 2.1256 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -0.0720 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 0.1319 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 -0.1919 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1211 -1.7670 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 -3.6429 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9349 -1.3702 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0300 -3.0699 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0803 1.2976 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 2.1356 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 1.4495 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0736 -0.9155 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2523 3.5181 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 4.3946 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 25 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 14 2 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 7 48 1 0 0 0 0 8 16 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 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 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 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 52 1 0 0 0 0 27 31 2 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 M END > 65906 > 0.8 > 2 180 276 167 198 321 235 402 279 187 398 42 188 285 384 383 225 346 237 295 290 304 355 257 20 368 319 60 31 255 403 55 201 4 202 194 400 385 231 362 296 260 154 412 53 41 236 408 381 349 192 282 174 397 21 332 342 110 331 224 272 89 7 320 238 86 371 325 351 284 312 115 322 243 361 306 209 395 252 270 73 104 265 228 380 123 72 121 5 307 373 37 109 317 305 303 262 221 259 280 399 229 268 144 207 84 379 406 91 220 310 165 148 264 108 66 287 145 185 29 212 246 365 390 343 292 6 122 27 261 249 227 196 248 234 102 386 50 393 316 232 378 353 195 118 315 370 254 16 374 140 59 340 389 70 413 208 61 176 339 137 3 159 275 328 30 191 120 405 239 156 90 153 363 253 213 10 289 64 293 391 32 360 97 372 46 274 95 258 375 222 113 203 314 135 173 47 269 318 197 297 211 179 324 409 299 242 377 376 414 133 124 163 410 36 219 367 129 1 92 357 172 138 76 126 48 214 199 341 170 407 218 168 40 215 93 193 39 281 247 166 111 288 184 26 366 69 186 83 67 22 273 105 131 230 143 364 14 160 139 38 161 302 240 136 87 103 277 117 141 171 354 263 301 112 251 63 266 12 298 134 80 18 205 330 71 162 77 369 326 352 178 114 190 309 335 82 49 294 74 62 23 256 206 15 401 244 200 116 25 149 45 8 245 35 177 396 347 286 56 175 183 392 382 142 223 344 216 226 311 17 267 11 323 204 278 189 250 334 147 68 57 345 181 44 75 327 51 329 404 100 132 146 99 106 125 337 78 411 85 96 54 43 19 313 182 336 58 24 34 119 350 300 387 394 210 388 101 169 9 308 164 151 98 356 157 358 348 81 333 33 52 88 241 271 158 359 283 150 107 152 65 130 13 128 79 155 28 233 94 127 217 291 338 > 41 1 -0.19 12 0.37 13 0.37 14 0.27 15 0.37 16 0.56 17 -0.15 18 0.4 19 0.23 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.62 26 -0.15 27 -0.15 28 0.02 29 -0.14 3 -0.82 30 -0.15 31 -0.15 32 0.19 4 -0.79 47 0.15 48 0.37 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 7 -0.49 8 -0.62 9 0.37 > 6.2 > 8 1 2 acceptor 1 7 donor 4 3 5 6 14 cation 5 5 6 14 17 19 rings 6 17 19 20 22 23 24 rings 6 21 26 27 30 31 32 rings 6 3 9 10 11 12 13 rings 6 7 8 16 25 28 29 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001017200000002 > 97.3567 > 40.705 > 100830 39 18338795607570770220 11456790 92 18265348356017295843 12107183 9 17903912259032461754 12107698 1 18409449223801501160 12166972 35 17895475950428898367 12236239 1 18411138073377441538 12422481 6 17917160476023821369 12788726 201 18263381306984580237 13073987 5 18409161092242835610 13533116 47 18336547218093077890 13583140 156 17774990251346195282 13914758 101 17967527965679095071 14068700 675 18261674869254416197 14347332 77 18410292506212368522 14394314 77 18411705413198383321 15276724 80 18342454893821113868 15439362 3 17762054750760074769 16087824 20 18338234857479790185 16728300 4 18338508647668154302 21315764 268 18201153343332178208 2132832 1 18114188570033128636 25019877 29 16558480798038880463 255183 313 18197237866614882841 3117164 225 18050001096255331482 3504750 166 18341884169893127814 3886686 26 17905612099176335686 392239 28 18340498819617081953 4280585 95 18341610486403153991 4409770 3 18338509743343081757 469060 322 18339942483955222025 5104073 3 18337095780264500826 513202 73 18409168813908088977 5969126 39 18341887511687997845 77296 10 18340207367663451250 9981440 41 18121506743560637249 > 615.52 15.7 4.76 1.21 21.48 6.52 -0.21 -10.98 4.04 -6.09 -0.69 -0.42 -0.15 -0.56 > 1352.404 > 332.8 > 2 5 10 $$$$