69040450 -OEChem-04242418523D 55 57 0 1 0 0 0 0 0999 V2000 6.4192 1.1888 0.8229 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1951 1.0174 -0.4664 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -1.2008 -2.6525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -0.2445 -0.3259 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0197 -3.3586 -1.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1738 2.2331 1.1311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 -1.6338 -0.3268 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2075 0.7757 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 1.7566 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 0.1214 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 -1.8650 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 2.8703 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 -2.0122 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 1.2642 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 -0.6586 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -1.7516 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -2.1914 2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 2.3674 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 1.6272 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -0.2956 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 0.8474 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 -1.9648 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 -2.4048 2.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8073 2.0731 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9759 2.8496 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 -2.2914 2.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 -3.9720 -3.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1070 1.6112 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4307 1.7816 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 1.4599 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 -2.3282 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 1.3170 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 0.3350 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 1.1987 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 2.2442 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 3.5422 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 3.4844 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 1.8815 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -1.5427 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 -1.5052 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -2.2938 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 -3.9639 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1985 -0.8994 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6894 -1.8767 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -2.6608 3.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 2.1972 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 3.1776 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 2.6564 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 3.6679 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 -2.4575 3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 -4.7071 -2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -4.4755 -3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 -3.2227 -3.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 1.3697 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0402 1.6802 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 30 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 5 42 1 0 0 0 0 6 18 2 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 23 2 0 0 0 0 17 41 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 M END > 69040450 > 1 > 2 254 290 213 62 269 238 328 314 277 322 250 262 172 241 270 367 130 178 232 336 114 374 362 187 49 255 48 260 175 299 368 59 342 234 279 335 200 53 247 190 324 64 380 137 292 63 321 239 212 348 24 38 215 283 284 350 174 285 155 370 55 331 358 87 382 278 117 68 109 223 383 224 184 75 341 361 166 209 128 251 282 185 65 307 77 203 357 132 381 161 189 201 219 330 378 253 91 202 311 220 236 102 116 317 4 145 305 8 88 9 26 318 301 147 60 3 351 386 73 315 21 160 355 169 180 32 343 325 148 118 268 54 61 74 227 379 199 326 123 149 274 192 163 300 80 346 312 211 104 156 230 257 377 231 286 146 353 162 119 237 345 67 295 252 246 373 179 11 197 69 129 385 376 34 298 375 329 214 352 58 25 164 258 165 188 141 248 66 323 316 218 100 93 182 204 243 338 22 198 310 152 41 95 206 39 333 121 296 222 340 30 15 181 287 108 173 89 242 46 183 170 359 92 249 210 263 240 186 5 221 168 327 136 363 288 384 82 81 106 159 47 98 266 33 151 196 85 17 150 313 191 94 267 293 158 194 347 99 319 261 45 225 122 208 37 304 97 217 1 387 344 111 272 139 339 36 306 19 138 110 256 144 291 115 124 135 354 84 337 281 40 43 72 157 134 264 228 271 113 364 103 12 171 133 153 23 233 371 79 140 71 280 6 275 195 56 176 18 229 13 112 289 334 332 302 303 16 308 125 10 356 294 86 365 366 167 360 76 154 120 83 96 244 245 20 297 7 27 70 105 107 42 265 51 207 50 216 320 226 143 14 235 388 372 90 276 29 193 177 131 127 259 28 349 78 142 273 126 369 44 52 309 35 57 31 101 205 > 41 1 -0.19 10 0.1 11 -0.14 12 0.14 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.17 19 -0.14 2 -0.19 20 -0.15 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 0.3 28 -0.15 29 0.16 3 -0.57 30 0.19 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.73 50 0.15 54 0.15 55 0.15 6 -0.62 7 0.57 8 0.37 > 9 > 7 1 3 acceptor 1 4 cation 1 5 donor 1 6 acceptor 6 10 14 15 19 20 21 rings 6 11 16 17 22 23 26 rings 6 6 18 24 28 29 30 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 041D794200000002 > 89.4984 > 35.522 > 108634 29 18261408706543198739 10906281 52 18340504291463815921 11370993 70 17822570491413930921 11421498 54 15697998479793295851 11578080 2 17628396776471415987 12422481 6 18048633487982953193 12597179 24 18411144605927292022 13583140 156 16950569860986380752 14787075 74 18410849941544151049 15163728 17 18202008706963751191 15775530 1 18124346867878639510 16114785 44 18123179371413423730 20197701 30 17749946665914496025 22182313 1 18127439850185431542 23419403 2 17696235497012010750 23598288 3 18266744773869038004 376196 1 18266732489587909568 392239 28 18261115115336983473 394222 165 17396090748384026518 4340502 62 18115028502991684861 497634 4 17096088134116791414 5171179 24 17911513521548027417 550186 7 18190197821809261134 6669772 16 18261392183223782018 9981440 41 18272370841075599899 > 582.03 10.19 4.39 2.43 5.88 1.69 0.77 -10.22 -1.5 -2.18 1.04 -1.08 3.35 0.63 > 1244.163 > 323.5 > 2 5 10 $$$$