59823 -OEChem-03292402183D 55 58 0 1 0 0 0 0 0999 V2000 -4.7345 0.6736 0.0402 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -4.9084 0.7452 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 2.6065 -0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 0.0471 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 2.3636 0.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8174 2.4926 0.2956 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 0.2377 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 2.9812 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 2.6787 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 2.3267 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 3.0496 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 2.7075 1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 2.6879 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 2.2896 -0.9532 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8880 3.4815 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 1.1488 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 0.8040 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 -0.9539 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -0.9899 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9861 -2.1150 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -2.2335 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 -1.1890 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 -3.3326 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 -3.3933 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 -1.9093 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 -1.7125 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 -3.1683 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 -2.9714 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 -3.6994 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 4.0680 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 3.2478 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 1.6281 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 2.6464 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 1.2345 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 4.1389 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 2.7590 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 2.1661 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 3.7798 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 3.7598 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 2.1750 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2178 2.8870 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 3.2702 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 3.5175 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 4.4940 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 0.5596 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9872 0.5895 -2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 2.0524 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0709 -2.0751 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 -2.2921 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 -4.2434 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 -4.3493 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -1.5471 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -1.1482 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -3.7384 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 -3.3850 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 29 1 0 0 0 0 3 14 1 0 0 0 0 3 47 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 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 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 2 0 0 0 0 22 26 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 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 M END > 59823 > 1 > 1 235 17 66 341 212 52 357 295 162 194 37 380 276 242 319 320 238 254 72 164 272 229 321 290 145 340 177 171 338 199 110 345 91 328 261 219 181 73 33 215 315 334 45 270 175 198 68 257 122 127 64 344 205 201 71 166 153 119 322 263 46 174 103 381 202 376 298 38 355 288 106 10 284 165 302 57 370 152 291 323 234 207 88 221 279 210 193 378 65 299 186 262 363 115 94 50 325 185 144 343 120 151 293 155 163 300 168 81 105 222 243 137 358 139 124 339 114 366 70 89 190 126 44 54 204 224 148 362 373 228 27 365 192 180 296 292 42 367 281 125 331 83 348 184 159 359 170 280 225 241 18 273 255 264 178 267 324 354 332 217 274 59 109 196 97 233 146 287 313 20 74 102 356 350 61 133 307 316 256 149 134 140 342 311 203 303 39 130 347 49 143 158 200 209 187 374 176 285 90 56 251 21 132 118 369 250 211 216 28 259 314 248 182 361 379 141 135 277 351 278 308 26 121 265 245 213 330 117 108 266 154 349 286 197 223 161 310 48 188 79 13 297 239 309 150 113 317 283 173 220 93 337 189 67 112 62 230 80 260 25 41 19 372 360 269 179 98 77 142 60 131 375 252 75 82 16 31 294 123 195 240 157 377 237 249 258 2 15 282 312 96 55 214 5 327 231 172 336 333 329 6 169 244 22 268 218 29 116 138 14 58 247 364 51 3 353 226 86 368 4 275 63 227 346 32 84 156 306 271 318 36 371 100 236 352 7 129 104 208 246 289 301 305 92 78 85 30 40 23 47 147 304 136 11 160 95 69 12 53 99 183 35 34 167 191 232 9 206 24 128 107 8 111 87 43 335 101 253 76 326 > 36 1 -0.08 11 0.27 12 0.27 13 0.27 14 0.28 15 0.37 16 0.46 17 0.28 18 0.04 19 0.23 2 -0.19 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.68 4 -0.36 47 0.4 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.82 7 -0.57 8 0.37 > 8.2 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 3 6 7 16 cation 5 1 7 16 18 19 rings 6 18 19 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 5 8 9 10 11 12 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000E9AF00000001 > 78.4046 > 45.749 > 1100329 8 18052542075963673321 11186622 123 18411419548290251100 114674 6 17766835409346166817 13122387 1 18411982455262643222 13383661 66 17628389204792427910 1361 2 17546719821843962883 13631057 29 18198913680753628052 14117953 113 17329991296399090733 14931854 50 18265900339811083614 15250474 111 18410572877182186333 15320467 1 18194965364240918782 16628084 112 18337946780826681013 19930381 70 18337949125151109739 20764821 26 17758684733754695322 20775530 9 18410853239672300415 22113638 7 17833266424221745414 22393880 68 18341624719645432436 229767 44 17112395728906888042 23559900 14 17914059698551315244 3246872 21 18124029289359294759 3680242 22 17979646628200657145 4394409 98 17396123652455788533 463206 1 17764591314777721943 474144 1 18334009489152570594 5309563 4 17979921836915093055 6433294 58 18411982446788473852 6823239 73 17987816111306186166 > 566.7 10.24 6.74 1.23 3 2.82 0.25 3.17 -1.26 -0.99 0.69 -1.04 -0.14 -2.27 > 1201.818 > 320.6 > 2 5 10 $$$$