440568 -OEChem-04262420083D 52 53 0 1 0 0 0 0 0999 V2000 -0.0720 -2.9604 0.8551 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 0.6994 -1.0122 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.7285 1.1082 1.7256 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -2.1926 2.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 -0.5603 -1.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 0.7717 0.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1894 0.1841 -1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 1.9850 -1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 2.6606 1.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 1.1556 3.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 0.1757 1.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 -1.5848 -0.5755 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3400 2.8285 -0.5521 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 2.2970 0.4736 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 1.1381 -1.6391 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -1.7285 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -2.1697 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 -2.4613 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 -0.8501 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 -2.1701 1.6059 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9965 -2.8593 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -1.1049 -2.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 0.5922 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 -1.8287 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -3.3726 1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 1.5338 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 1.0187 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 3.1364 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 4.5586 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -0.9307 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 -1.2844 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 -1.2475 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9885 -2.9662 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -3.8403 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 -0.0319 -2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -1.2102 -3.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -1.5825 -3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 -1.7424 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0285 -2.1544 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2356 -3.3136 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 -4.3137 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -3.4186 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 0.3924 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -2.1525 3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.8624 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 0.3839 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 5.2248 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 4.7498 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 4.7966 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 0.1872 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 3.0805 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 1.2617 3.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 2 0 0 0 0 4 20 1 0 0 0 0 4 44 1 0 0 0 0 5 24 1 0 0 0 0 7 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 26 2 0 0 0 0 13 28 1 0 0 0 0 14 27 1 0 0 0 0 14 28 2 0 0 0 0 15 26 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 25 1 0 0 0 0 20 32 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M CHG 1 12 1 M END > 440568 > 1 > 1 47 88 107 276 284 314 354 178 151 292 338 212 248 310 171 331 355 102 38 342 288 376 172 287 329 209 249 104 131 62 24 308 332 317 351 359 161 244 250 380 139 93 92 194 70 255 68 114 241 127 306 262 146 275 356 39 341 201 301 58 134 253 32 223 195 170 323 96 184 165 348 174 347 313 304 142 113 229 19 130 221 274 108 361 369 242 346 205 74 64 303 163 15 132 37 322 101 103 51 364 230 90 318 69 173 155 247 299 343 156 321 169 218 153 49 281 372 110 145 197 198 72 289 86 378 202 349 353 115 291 116 18 320 5 305 75 311 16 213 370 181 192 167 187 79 266 219 373 362 80 367 283 122 236 140 263 100 148 279 228 204 261 256 375 11 345 179 254 129 159 258 277 371 350 158 177 17 21 186 214 135 233 379 222 66 207 271 77 67 231 60 226 56 40 336 141 240 334 296 4 216 300 377 273 335 257 55 337 285 27 111 149 200 280 319 324 52 246 302 143 227 265 94 154 206 138 224 105 87 133 268 26 42 183 109 162 297 76 25 120 35 136 235 46 327 232 333 366 251 97 71 196 57 63 189 98 315 22 374 61 124 215 270 166 363 119 48 199 191 225 45 252 352 6 123 368 278 182 83 176 211 330 180 237 260 2 89 14 147 9 31 208 326 264 12 144 286 7 95 360 112 84 339 245 328 29 295 10 298 203 282 269 365 259 325 340 85 307 217 137 358 294 272 65 117 316 121 50 243 164 193 210 28 44 78 152 150 234 43 290 33 8 34 23 128 73 81 190 157 267 13 53 293 30 168 160 99 106 357 3 41 239 126 175 125 220 188 238 185 312 59 20 54 91 118 309 344 82 36 > 35 1 -0.08 10 -0.77 11 -0.7 12 -0.18 13 -0.62 14 -0.62 15 -0.9 16 0.15 17 0.19 18 -0.14 19 0.66 2 1.51 20 0.46 21 0.18 22 0.18 23 -0.14 24 0.28 26 0.41 27 0.16 28 0.48 29 0.14 3 1.51 4 -0.68 43 0.15 44 0.4 45 0.4 46 0.4 5 -0.55 50 0.5 51 0.5 52 0.5 6 -0.54 7 -0.77 8 -0.7 9 -0.77 > 9 > 13 1 10 acceptor 1 11 acceptor 1 15 donor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 14 28 cation 3 13 15 26 cation 4 3 9 10 11 anion 5 1 12 16 17 18 rings 6 13 14 23 26 27 28 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0006B8F800000001 > 11.7022 > 66.154 > 12156800 1 11880859420471833953 12166972 35 18125133001771041087 12553582 1 17835251038446809113 12633257 1 18266451002248075695 13583140 156 18040723541224535675 13615921 28 17607540028581911970 13878862 14 17681514192200182151 13965767 371 17050769223419608475 14123250 116 18128831900467436345 14468879 13 17895184511798415573 14787075 74 17546438342334876023 14955137 171 18190166889566195162 17974551 9 17025431085452771447 17980427 23 17916854712838461434 192875 21 18199168617232268543 23419403 2 17023194760401362474 23558518 356 17908724056516778872 238 59 18412263934861401321 35225 105 17536058857883853707 469060 322 17534351321211702451 5895379 119 17917433073055470954 > 541.48 7.55 4.98 2.44 4.35 1.88 -1.02 3.6 1.17 -3.73 -1.6 0.92 -0.57 -2.45 > 1084.002 > 323.1 > 2 5 10 $$$$