21926320 -OEChem-04242421283D 73 79 0 1 0 0 0 0 0999 V2000 0.7229 0.9434 2.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 -2.6691 -0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -1.0099 0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 2.9810 0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 -0.5059 1.6813 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 -0.2980 1.5853 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 -4.5419 -1.1288 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 0.3666 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4605 0.8013 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 1.4138 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 2.3214 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 2.2727 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 0.2825 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -1.0217 0.3888 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1652 -1.6857 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 -1.5810 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -1.9985 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 -2.5535 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 4.2209 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 -1.2840 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 -3.1699 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 4.6007 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 5.1516 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7191 -0.8936 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -2.6445 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -0.9176 1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 -4.3239 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 -0.2690 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3411 -3.5322 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 5.8427 -1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 6.3935 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6820 -0.9995 -1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 6.7392 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 -1.5073 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8813 0.2568 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7246 -3.3386 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7408 -0.4781 -2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4377 -1.3008 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8226 0.1400 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2576 -2.2037 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 0.5043 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 0.3213 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 2.0851 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 0.9351 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 2.7095 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 2.5299 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 1.6492 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 2.9808 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.1775 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 -0.8069 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -2.1475 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 -0.5388 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 -2.6463 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 -2.6742 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 -3.3542 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -2.0452 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 3.9225 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 4.9223 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -1.0338 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 -5.0166 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2384 0.0830 2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 6.1108 -2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 7.0929 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -5.3298 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 -1.4765 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5909 7.7061 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 -0.7936 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7238 0.7382 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3637 -4.0410 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7173 -0.5564 -3.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 -0.4254 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6341 0.5382 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3285 -2.0238 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 52 1 0 0 0 0 6 26 1 0 0 0 0 6 28 1 0 0 0 0 6 61 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 7 64 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 21 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 27 2 0 0 0 0 22 30 1 0 0 0 0 22 57 1 0 0 0 0 23 31 2 0 0 0 0 23 58 1 0 0 0 0 24 28 1 0 0 0 0 24 32 2 0 0 0 0 25 29 1 0 0 0 0 25 34 2 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 35 2 0 0 0 0 29 36 2 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 37 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 38 1 0 0 0 0 34 67 1 0 0 0 0 35 39 1 0 0 0 0 35 68 1 0 0 0 0 36 40 1 0 0 0 0 36 69 1 0 0 0 0 37 39 2 0 0 0 0 37 70 1 0 0 0 0 38 40 2 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 M END > 21926320 > 1.2 > 1 75 117 60 67 23 139 179 387 274 344 66 283 261 305 172 321 209 285 415 156 418 85 349 64 88 159 68 431 40 202 393 58 214 151 131 276 333 70 259 372 161 2 116 336 243 338 244 411 84 313 322 198 326 38 47 271 298 106 409 355 90 79 347 317 171 247 400 97 219 197 323 269 182 148 365 335 4 253 433 127 168 17 357 72 268 121 385 299 262 234 404 215 125 428 126 46 65 395 27 140 86 216 410 132 105 430 384 62 254 83 359 374 190 324 192 29 167 330 382 420 36 294 114 233 181 170 399 45 416 315 82 207 13 89 104 232 169 187 210 152 378 112 265 249 12 93 193 438 383 320 77 154 437 270 391 166 220 275 389 354 213 351 63 230 186 35 177 212 288 345 146 287 119 368 405 339 3 325 363 277 218 100 137 293 358 183 217 22 9 361 267 350 238 356 371 297 110 237 92 343 331 174 44 352 379 196 306 57 205 50 81 429 194 436 245 95 303 318 308 403 147 200 353 175 348 332 25 310 144 432 223 42 5 401 266 240 153 414 76 291 133 407 96 18 439 39 366 419 225 367 16 295 246 228 337 236 422 263 342 278 388 329 115 203 28 173 73 109 272 33 264 376 281 14 157 111 362 434 229 113 292 282 134 427 98 340 327 94 91 435 184 224 412 413 227 386 55 185 296 15 423 370 208 258 406 51 373 150 381 163 34 176 80 143 122 37 346 195 145 394 360 53 108 311 328 290 301 31 135 160 52 250 107 129 289 396 56 142 221 211 241 408 417 162 314 48 43 341 8 149 178 128 191 425 424 199 69 334 226 255 74 307 158 78 390 280 32 41 248 257 188 426 141 180 164 273 189 6 364 392 235 256 377 279 21 242 421 123 124 309 155 118 312 7 136 20 61 101 204 201 231 49 54 10 398 300 59 304 71 375 302 87 316 239 380 165 206 26 11 260 251 130 397 369 99 319 30 102 120 284 138 222 402 286 24 19 103 252 > 54 1 -0.57 11 0.37 12 0.37 13 0.57 14 0.36 15 0.57 16 0.3 17 0.18 18 0.18 19 0.1 2 -0.57 20 -0.18 21 -0.18 22 -0.15 23 -0.15 26 -0.3 27 -0.3 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.84 40 -0.15 5 -0.73 52 0.37 57 0.15 58 0.15 59 0.15 6 0.03 60 0.15 61 0.27 62 0.15 63 0.15 64 0.27 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.03 70 0.15 71 0.15 72 0.15 73 0.15 8 0.36 > 7.6 > 15 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 5 6 20 24 26 28 rings 5 7 21 25 27 29 rings 6 19 22 23 30 31 33 rings 6 24 28 32 35 37 39 rings 6 25 29 34 36 38 40 rings 6 3 5 8 13 14 15 rings 6 4 8 9 10 11 12 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 014E91B000000001 > 123.8587 > 76.312 > 102385 1 18122624942343944990 10319688 45 18410571799683166657 10940486 97 18127690650474981567 10985338 1 16741683324071909445 10985338 15 17693969317626719245 11297750 10 18201145650660590648 11331351 85 17846222232310670475 11505856 67 18187651254163889512 11991303 11 18120937196199481413 12106331 60 18188511136776187738 12677640 9 18409452462381935964 12788726 201 18261103054610075387 13617811 41 18339366370154560774 14068700 675 18334857263887824132 14117953 113 18340759413275195863 14202776 33 18261402091639506616 14294032 229 18338529521066411312 14556957 393 18114194059343743790 15198563 99 18411141341889349813 15347590 135 10737553987765734159 15347591 1 18266734698435632442 15400415 2 17618497684514611969 15444296 121 18339087111449838619 15705408 1 17905878528860841383 15979999 66 18265892643619968639 15980000 95 18337674230217290669 16087824 20 18411419476515347817 17980427 26 9843737873303665328 18365409 1 18265610988418831181 19319366 153 17190359925458210421 21120745 212 18408326600680587084 21796203 349 18044969937389227715 22440779 20 18342725326394754501 23191077 185 18189055287973895418 24180151 214 17167859794326657930 24180151 248 18197496432072590376 249057 25 17821725006433803474 249057 3 18271240651441830511 3103668 31 18410006612104739477 3552219 110 17894639170414056398 437815 12 17632019752968616627 504843 32 18121492458531247525 6058803 2 17970333833596811146 6898599 12 18264491676696271444 > 786.54 18.76 8.93 1.85 26.53 18.99 0.14 -15.94 -5.82 -23 -3.3 2.5 0.65 -0.52 > 1749.759 > 417.1 > 2 5 10 $$$$