12594 -OEChem-04262409103D 53 56 0 1 0 0 0 0 0999 V2000 5.6954 -0.5661 0.1744 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2495 0.5489 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 0.7382 0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1778 0.0533 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 -1.0510 1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -1.4610 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 0.5944 0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6936 -0.6916 -0.3139 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1099 -0.8305 0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9934 0.3829 -0.0960 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4179 0.8146 -0.3069 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9569 1.8446 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 1.5949 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9596 -2.0365 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -1.9227 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -0.5024 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 1.8480 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3128 -0.1490 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3413 -1.6684 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 -1.7034 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 0.6576 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 1.3478 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 -0.4094 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6529 1.9628 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 0.6041 0.4413 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9237 0.4053 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 -0.6142 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 -0.8826 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 2.2216 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 2.6540 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 1.4447 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 2.4892 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 -2.9690 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 -2.1728 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 -2.7598 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 -2.2344 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 1.5728 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 2.8431 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4574 -2.0260 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1463 -2.0419 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -2.6019 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 0.8562 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 -0.1746 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8461 1.5327 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 1.4078 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 0.7059 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 2.3594 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 -1.4025 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -0.1581 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 2.4039 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 2.6575 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 0.2501 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2387 0.6649 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 18 2 0 0 0 0 3 25 1 0 0 0 0 4 53 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 12594 > 0.8 > 1 3 2 4 > 17 1 1.67 10 0.06 11 0.14 15 0.14 16 -0.28 18 0.45 19 0.06 2 -0.57 20 -0.29 23 0.14 25 0.28 3 -0.46 4 -0.68 41 0.15 5 -0.65 53 0.5 6 -0.65 > 3.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 5 9 10 14 18 19 rings 6 11 16 17 23 24 25 rings 6 7 8 11 15 16 20 rings 6 7 8 9 10 12 13 rings > 25 > 6 > 0 > 0 > 0 > 0 > 1 > 2 > 0000313200000001 > 64.1368 > 45.828 > 10319926 262 18343292686936385867 11315181 36 18408606971782091921 11578080 2 16952516997663819367 12011746 2 18410007724021026300 12166972 35 18041000678036571925 12236239 1 18040436606995997937 12403259 226 18340762762484808929 12403259 415 18335411383294052309 12403260 363 18341894147069870921 12516196 113 18130787863081472712 12616971 3 17560797775035448365 12838862 33 18339910538379026281 13140716 1 18267585891331726851 13288520 33 18409449198121309541 13533116 47 15410622441768004430 13862211 1 18410851079293532174 14251764 18 18410011070243524986 14341114 176 18412830208818641072 15042514 8 18267024049728339755 15183329 4 18410291406769195682 15196674 1 18340487875903001593 15209289 33 18411982463857462738 15788980 27 17385723590726851549 17349148 13 18260550043189364197 1813 80 17385999598659009900 18222031 100 17603863425239993772 18927931 339 18272091608557153655 19141452 34 18273212036475571398 200 152 17632857525109697633 20028762 73 18129940190698006487 21033648 29 18336811061886445873 21130935 74 17988926673531938170 21150785 3 16805329915917948798 21236236 1 18343022151204805017 21267235 1 18410581707750764163 21279426 13 18268713797088419838 21682296 61 17916876699129795926 21709351 56 18260822731064005285 23402539 116 18131629010962009885 23522609 53 18118996708543504300 23559900 14 18341889723042481704 26918003 58 18272653459051817929 3004659 81 18334579049566731340 335352 9 18412545427196978653 350125 39 18411421721580924856 3545911 37 18409449181147077727 392239 28 18272379702205126729 4073 2 18115311223361088986 4214541 1 18411982459858134953 4340502 62 14261357972157502500 465052 167 18334296474693368562 5104073 3 18341897458431361873 59755656 215 18336826403514349879 6138700 20 18410013200426491258 9709674 26 18267589185450368883 > 488.99 14.36 2.09 1.05 11.19 0.06 0.27 3.58 -2.26 -0.64 -0.1 -0.01 -0.19 0.14 > 1032.79 > 277.7 > 2 5 10 $$$$