51360344 -OEChem-04232412463D 68 73 0 1 0 0 0 0 0999 V2000 -4.4007 -1.2404 -2.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -0.0198 -0.6034 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6095 -0.3430 -0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4779 -1.0286 -1.2426 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 2.4201 -1.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 0.9469 -2.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 2.9974 -2.3761 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 2.0917 -3.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2363 -0.0400 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 0.9877 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 -1.3085 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 1.2346 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -0.9863 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 0.2392 -0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7730 -1.1050 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 1.1719 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7043 -0.1223 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0653 -0.9124 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 -0.9795 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8498 -0.5459 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7681 0.4055 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -2.2538 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1059 -0.4653 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 3.1143 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0335 0.4976 2.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1894 0.0670 1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -2.6039 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -3.0828 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 2.6669 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -3.7830 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 -4.2620 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 2.1824 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 2.7378 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 -4.6121 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 1.7689 2.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 2.3245 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 1.8400 2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 0.3908 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 0.6582 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2105 1.9326 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -1.9981 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -1.8443 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 1.7230 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 1.9477 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -1.9588 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -0.6177 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 0.7226 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 -1.6096 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -1.7744 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -0.2449 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -0.5692 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1185 -1.3987 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 0.7413 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 4.1874 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 2.9892 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9925 -0.7965 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1305 0.9075 3.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1585 0.1518 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 -1.9668 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -2.8216 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 -4.0558 2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 -4.9078 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 2.1216 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 3.1200 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 -5.5303 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 1.3909 3.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 2.3809 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 1.5177 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 4 52 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 21 53 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 24 29 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 28 31 2 0 0 0 0 28 60 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 30 61 1 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 32 35 1 0 0 0 0 32 63 1 0 0 0 0 33 36 2 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 37 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > 51360344 > 1.2 > 1 116 32 154 223 398 71 318 137 331 13 228 57 59 168 201 147 65 282 205 364 8 236 301 157 279 114 199 315 152 380 328 186 250 348 259 214 153 70 358 382 220 219 390 159 389 234 212 180 321 111 133 360 340 373 297 76 284 179 27 196 374 197 127 383 139 184 396 118 324 277 31 286 222 94 225 78 36 344 123 363 302 233 87 307 281 150 316 256 249 26 213 240 323 195 75 387 386 305 252 235 384 169 367 164 273 347 193 245 313 368 310 224 97 332 314 83 357 246 330 399 79 170 400 63 266 162 160 192 46 44 345 280 226 17 198 178 274 299 188 230 366 288 251 298 60 58 376 349 120 50 138 322 304 385 215 369 381 290 105 337 296 96 397 370 119 402 338 144 379 227 329 308 403 155 134 334 232 276 126 262 278 77 38 269 109 175 393 270 106 303 238 293 216 257 254 291 181 309 61 209 140 267 151 351 239 39 377 341 177 190 221 260 287 354 146 265 136 401 66 20 204 241 325 93 11 176 132 394 171 88 117 392 141 40 326 253 285 258 343 306 336 53 208 125 378 244 33 255 353 317 166 339 300 54 187 21 350 217 45 346 292 388 51 73 102 80 29 327 122 375 28 98 263 115 362 49 135 86 23 81 247 365 218 99 142 207 294 356 243 183 64 52 30 72 261 194 7 158 211 161 237 275 3 165 182 84 173 320 12 103 333 43 295 149 95 174 352 108 283 163 312 342 16 56 110 37 391 206 372 35 131 128 191 4 359 34 185 289 202 48 172 229 22 231 156 148 9 200 15 242 18 143 248 55 210 24 129 42 47 91 82 335 319 167 124 14 92 203 62 100 6 101 90 85 395 67 355 107 68 189 272 74 104 69 121 113 5 41 264 2 268 371 10 112 361 19 271 25 89 130 311 145 > 48 1 -0.57 12 0.27 13 0.27 14 0.45 16 0.01 17 0.12 18 0.69 19 0.14 2 -0.81 20 0.12 21 -0.15 22 -0.14 23 -0.15 24 0.4 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.48 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.55 5 0.31 52 0.37 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.42 9 0.3 > 9.2 > 10 1 1 acceptor 1 2 cation 1 4 donor 3 5 6 16 cation 5 3 4 17 18 20 rings 5 5 6 7 8 16 rings 6 17 20 21 23 25 26 rings 6 2 9 10 11 12 13 rings 6 22 27 28 30 31 34 rings 6 29 32 33 35 36 37 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 030FB25800000001 > 94.7526 > 50.852 > 10190108 129 18343017805579129624 11297750 10 18116983396348560910 12522641 24 18060136557527206224 12661589 4 15574724628921396017 13383668 362 18335707207682906131 13533116 47 18412827979709431018 13540713 4 18116979027502268692 13751561 76 17821729433922750338 13782708 43 18261389984369337539 13947947 73 18271239400703429619 15064986 96 18266433474803227400 15392192 104 18189341349680129619 1577012 14 17704072915638583065 16096371 109 18337104682777403984 16112460 7 18272368689672063883 17852330 31 18339936995351599651 20578428 11 15503235508254528404 21130935 74 18413110580891298115 21792934 111 18335701621048493089 22223350 30 17681258976252968372 2260408 40 18408320016389837468 23559900 14 17967258606488803615 27425 322 17342927459350022632 394071 54 18261104205766324856 4093350 32 17346887762324131204 4112364 45 16343405276952845672 513532 50 17632308907831791988 5385378 56 18343579677162917648 9896288 288 16526114693506872412 9962374 69 18407759248871419367 > 720.71 20.68 4.71 2.63 40.92 3.15 -0.46 7.94 11.31 -15.04 0.39 -0.59 -1.66 -0.57 > 1570.85 > 388.3 > 2 5 10 $$$$