6022 -OEChem-10231903253D 42 44 0 1 0 0 0 0 0999 V2000 -3.0310 1.0308 0.9657 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.8752 -1.1051 -0.8725 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 1.6709 1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 2.3717 -1.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 4.2750 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 1.6947 1.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -0.1382 -0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 2.1443 0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 0.5673 2.2409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 -1.8981 -1.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -0.0856 -1.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 -1.9735 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 -0.0300 0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 -1.9507 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -0.8891 0.3117 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 -3.3282 0.2346 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -4.6341 0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 2.0484 -1.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3259 3.2696 -0.6722 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4014 1.4092 0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4758 2.7376 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8591 2.1703 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -1.0242 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -0.6381 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -2.2058 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 -3.3893 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 -2.1000 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 1.3895 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 3.7052 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 1.8535 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 3.4906 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 1.3439 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 2.9508 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 2.9981 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 5.0227 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 -0.0752 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -2.1011 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -4.6822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -5.4800 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 2.9031 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 -2.6208 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 -0.4288 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 34 1 0 0 0 0 5 19 1 0 0 0 0 5 35 1 0 0 0 0 6 22 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 23 2 0 0 0 0 15 27 1 0 0 0 0 16 26 1 0 0 0 0 16 27 2 0 0 0 0 17 26 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 24 36 1 0 0 0 0 25 26 2 0 0 0 0 27 37 1 0 0 0 0 M END > 6022 > 0.8 > 18 124 374 67 65 340 182 307 273 287 208 276 214 354 89 110 293 216 244 256 341 28 297 235 330 12 33 261 242 271 266 203 128 192 328 49 220 84 79 151 316 156 168 365 80 329 29 290 186 291 136 333 222 296 8 73 57 100 249 202 258 25 305 304 233 292 142 243 150 51 37 360 106 135 75 45 269 93 164 60 56 326 232 379 264 201 245 4 99 34 323 97 337 265 219 213 194 166 115 163 324 206 22 134 301 143 207 113 270 212 14 155 175 339 63 148 107 338 159 351 246 191 302 196 48 378 250 180 171 53 231 278 237 19 176 141 123 229 76 218 377 7 165 226 306 251 11 126 130 209 369 88 263 149 36 211 82 185 167 366 334 31 66 44 173 268 332 300 58 376 131 200 116 121 13 78 373 272 288 275 234 160 303 39 315 358 38 24 236 52 350 199 96 299 190 283 20 68 205 344 114 215 26 86 274 122 108 147 62 139 335 183 336 50 257 240 23 325 46 41 153 17 357 221 259 133 349 129 352 81 70 125 225 198 281 345 239 21 132 35 317 55 184 228 47 372 59 224 90 170 146 223 74 71 103 383 87 255 230 169 248 127 172 15 32 178 112 193 241 370 162 111 144 318 342 381 197 102 154 138 321 137 30 277 364 353 109 189 294 177 83 157 368 119 253 117 343 254 320 27 5 331 64 3 314 104 145 346 118 6 85 16 279 371 252 362 286 158 247 308 43 382 217 298 42 311 92 262 91 375 187 120 2 77 289 210 69 280 174 9 295 1 367 105 204 95 284 161 356 313 348 101 282 359 260 195 140 188 227 72 98 361 238 312 285 380 61 40 181 152 179 54 355 267 309 94 319 10 347 363 322 327 310 > 36 1 1.51 10 -0.77 11 -0.77 12 -0.7 13 0.05 14 -0.57 15 -0.57 16 -0.62 17 -0.9 18 0.28 19 0.28 2 1.51 20 0.54 21 0.28 22 0.28 23 0.11 24 0.04 25 0.23 26 0.41 27 0.47 3 -0.56 34 0.4 35 0.4 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.68 40 0.5 41 0.5 42 0.5 5 -0.68 6 -0.55 7 -0.54 8 -0.77 9 -0.7 > 7 > 19 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 17 cation 1 17 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 acceptor 1 9 acceptor 3 13 14 24 cation 3 13 15 23 cation 3 15 16 27 cation 4 2 10 11 12 anion 5 13 14 23 24 25 rings 5 3 18 19 20 21 rings 6 15 16 23 25 26 27 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0000178600000012 > 5.8677 > 97.09 > 108634 29 17188970657971680332 12553582 1 18265619783841387642 12596599 1 17845383167108956895 13004483 165 17687179790364837361 13140716 1 18338806705644762474 138480 1 18337953394068585416 14117953 113 17406266630284732989 14790565 3 18265072317979012372 19591789 44 17977129042814796312 20645477 70 18187646933627237081 21634736 98 18342454871839635079 23559900 14 18337657673075789531 238 59 18263083382393889145 392239 28 17988067899648126288 46194498 28 17749390317579477837 463206 1 18338517417911614833 > 479.75 7.74 5.38 1.29 7.93 0.8 -0.18 2.03 -1.28 -4.43 -0.45 1.27 -0.36 -1.79 > 995.652 > 276 > 2 5 10 $$$$