71244924 -OEChem-04242420113D 51 55 0 1 0 0 0 0 0999 V2000 -0.1925 0.0278 -2.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -1.5967 -1.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -1.4469 -0.5472 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -3.3651 0.9228 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.8636 1.1848 2.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 1.9228 1.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 -1.3220 -0.5447 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6960 -2.6597 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 -2.2735 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -3.5964 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -0.1397 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 1.0238 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 -0.6872 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 -0.0114 1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 -4.6274 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 1.8383 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5606 1.4635 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -0.7317 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 3.0755 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 0.2369 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2090 2.6988 -1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4338 3.4908 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 0.3425 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 1.2218 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 1.4077 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 -0.3683 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 1.7994 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1700 0.0122 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 1.0796 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 -1.0903 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 -2.4743 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 -3.3017 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -1.6902 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -2.4906 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 -4.1231 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -4.2261 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -0.6592 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 -4.4477 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 -5.1285 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 -5.3138 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 1.5373 2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 0.8620 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 3.6927 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5403 3.0432 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 4.4469 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 1.4939 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 2.7051 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -1.2034 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2961 2.6302 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0523 -0.5323 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 1.3581 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 41 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 71244924 > 1 > 1 196 328 188 413 164 119 314 33 12 37 277 448 261 20 248 301 156 344 76 482 222 470 165 400 380 123 246 82 183 58 69 175 34 237 297 106 3 477 251 408 374 284 475 172 266 250 7 89 439 414 361 108 160 161 354 21 176 302 60 127 370 133 242 411 239 5 10 11 74 483 270 379 167 289 9 85 421 316 496 189 234 323 278 490 264 71 40 88 142 170 263 70 100 291 228 14 257 345 273 6 31 349 255 262 238 422 214 399 32 99 244 466 333 104 79 318 135 308 446 63 362 118 48 64 122 407 50 436 343 192 415 367 186 131 13 166 424 401 229 193 467 93 121 152 22 406 381 363 389 159 52 330 47 41 268 184 173 45 298 383 305 256 258 56 236 385 86 293 368 419 35 322 53 226 18 4 26 304 66 24 203 2 313 29 303 312 27 286 124 110 49 171 97 185 > 39 1 -0.57 10 0.27 11 -0.18 13 0.63 14 -0.3 15 0.27 16 -0.15 17 -0.15 18 0.66 19 -0.15 2 -0.57 20 -0.09 21 -0.15 22 -0.15 24 -0.3 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 37 0.15 4 -0.81 41 0.27 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.27 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 6 0.03 7 0.48 8 0.27 9 0.3 > 5.2 > 12 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 cation 1 6 donor 5 5 11 12 14 16 rings 5 6 20 23 24 25 rings 6 12 16 17 19 21 22 rings 6 23 25 26 27 28 29 rings 6 3 4 7 8 9 10 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 043F1C7C00000001 > 54.381 > 61.082 > 10319688 77 17336448109529866166 105312 117 18408601431237356837 10675989 125 17765153869431252217 10930396 42 18193263320699720515 11135609 127 17615389378761073365 12107183 9 18190166907299303266 12788726 201 17827094092593423719 12892183 10 18268709601264281722 13009979 54 17606972968403264638 13103583 49 15357991022520603829 13583140 156 18201719613126377374 14068700 675 17753608245683156855 14178342 30 18188218696516153934 14932701 244 18201992257940348549 14950920 106 15791746212389857716 16988056 13 11226872876541506554 17980427 26 17978211782684985255 21033648 144 18131635556197101340 21033648 29 18263374602794228485 21279426 13 18200319823503137910 21304303 282 18336247004168962287 21401589 2 18343026562505327601 22122407 14 17263304834524090369 22182313 1 17702403869434833790 22956985 138 16391267343974288370 23522609 53 17603881022554585828 23845131 108 18190748540481677203 244849 19 17987258693012575582 283562 15 18337665434145627003 2838139 119 17845650348530004156 3380486 145 17767965699010799151 376196 1 18058163925807431981 3886686 26 18262234418000778658 4015057 19 17274813684191776488 4938544 92 18334570287501469360 495365 180 17827080602575335829 508706 21 18411420639322629700 56616090 46 18411140191228114284 59755656 520 18336819814976378861 6009941 240 18413106157221896688 6328613 192 18411986871560201092 6371380 46 18194124019541095822 6677587 24 16090593306022175999 7288768 16 18058189262152022289 9981440 41 17988918972486557134 > 565.14 11.79 4.56 1.69 16.58 3.96 0.31 -9.55 -1.67 -7.53 -1.4 -0.66 -0.17 2.09 > 1257.921 > 300.8 > 2 5 10 $$$$