51269929 -OEChem-03292406033D 40 43 0 1 0 0 0 0 0999 V2000 0.7034 0.0291 1.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 -0.0351 -0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -1.5906 0.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -0.6221 1.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 0.0473 -0.7234 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 -1.8991 0.5861 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3857 -3.2185 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -3.1533 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -2.4507 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0718 -0.8088 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 -0.6745 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 0.4241 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 0.8246 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -0.5498 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0864 1.0357 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 1.8975 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 2.1019 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8027 2.5268 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 0.6350 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4942 0.9186 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 2.1167 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4622 1.8844 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 0.5608 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0519 -2.0495 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -4.0598 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 -3.3696 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -2.5448 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 -4.1374 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -1.8598 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -3.1700 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -1.1590 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -1.4035 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 0.7042 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 2.2350 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4544 2.6090 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1717 3.3583 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 1.4798 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 3.0460 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2734 2.5929 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2527 -0.0749 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 14 19 2 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 51269929 > 0.8 > 1 39 25 34 22 36 28 29 38 45 27 41 40 48 20 44 4 47 9 31 21 10 17 32 18 23 24 13 5 35 7 6 26 46 43 19 12 37 14 15 8 30 33 42 11 16 3 2 > 31 1 -0.57 10 0.01 11 0.62 12 -0.15 13 0.23 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.11 2 -0.28 20 0.09 21 -0.15 22 -0.15 23 -0.01 3 -0.66 31 0.27 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 0.03 40 0.15 5 -0.57 6 0.48 9 0.3 > 5 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 3 4 5 10 cation 5 2 20 21 22 23 rings 5 3 6 7 8 9 rings 5 4 5 10 12 13 rings 6 12 13 15 16 17 18 rings > 23 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 030E512900000001 > 41.2938 > 40.704 > 10165383 225 18271815631233508059 10369192 42 18412832386815505133 105312 117 18341895212100291974 11796584 16 12031784730230029365 12107183 9 18262224514269787650 12293681 160 17775568611024830754 12390115 104 18411989061296475195 12516196 113 8358253735527150028 12633257 1 15068631499650941660 12760667 363 9583520923524845989 12788726 201 18120355808274264539 12892183 10 16009304293349576305 12895836 83 18412541037413458408 12895837 130 18189904304298439332 13103583 49 11530765838959011477 13544653 18 9079114475124530146 13944108 23 17907291053379591889 14341114 328 16298396759426342436 14713325 29 18266743660856180643 14848160 23 10303814263756850384 14848178 5 10879993566769048896 15052358 14 18272380750398588932 15163728 17 18341054008406018829 15183329 4 18201164269855248016 15961568 22 18186802435872708381 167882 2 18270684151954015070 17980427 23 17822013112354567151 20281389 69 18259984886082104528 20567600 70 9655279441768048796 20645477 56 18340773735946583938 21033648 29 18340760546434561552 21344244 78 14346655791365943805 21756936 100 17968093174769321370 23559900 14 17758391873668969907 24771293 8 18114466648835738437 270888 7 18335415721453718213 2838139 119 18335412452914664076 293599 30 18410856555508593088 314194 84 8141787387845209232 4015057 19 15912760717395841090 4058900 60 18268436737311631427 463206 1 9943226165353056429 56616090 163 18413393129013369742 57527585 21 18049696578673979925 59755656 520 17274837882158847283 6327066 14 18408880728939994293 77188 2 17182209228349997251 7808743 9 18335415785608741201 7970288 3 9151163255832278393 > 446.65 14.64 3.34 1.19 16.34 2 0.03 -15.74 1.41 -1.88 1.2 -0.66 0.1 0.67 > 981.702 > 240.7 > 2 5 10 $$$$