22707531 -OEChem-03282414513D 52 55 0 0 0 0 0 0 0999 V2000 -5.1803 1.3004 2.7148 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 -1.5927 -1.8969 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 0.8960 -1.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 -2.9336 -0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6518 -1.8431 0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 1.0500 -0.4178 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 0.2243 -0.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 2.8759 -0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 0.2335 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 2.5396 0.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 1.4647 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 0.7116 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 0.4646 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -0.2852 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 1.5400 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 0.4743 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 0.6451 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 1.2097 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -0.7468 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7098 0.3457 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 -1.5867 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 3.3003 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 -1.0396 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 -0.1811 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8386 0.2550 1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 -1.0250 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1661 -0.1526 1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9748 -1.4325 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7343 -0.9963 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 -3.4101 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9608 -2.3053 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 1.5326 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 2.4602 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 0.2730 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 1.6296 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 -0.4992 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 0.8340 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 -0.4936 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 -1.2393 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 -1.1311 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 0.5824 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 0.7564 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 4.3707 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7719 0.1780 2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4330 -2.0898 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7679 -1.3137 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -3.1719 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 -3.0615 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 -4.5022 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 -1.4612 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1351 -2.8996 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8503 -2.9383 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 2 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 24 1 0 0 0 0 9 41 1 0 0 0 0 10 18 1 0 0 0 0 10 22 2 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 22 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 22707531 > 1 > 1 44 27 24 38 30 42 28 23 14 49 6 34 40 52 21 17 10 3 11 8 12 19 9 50 16 13 29 22 2 46 33 51 5 20 31 7 35 41 53 36 26 15 45 32 39 18 43 37 25 48 47 4 > 37 1 -0.18 10 -0.62 11 0.37 12 0.37 13 0.3 14 0.3 15 0.41 16 0.69 18 0.31 19 -0.15 2 -0.18 20 -0.15 21 0.08 22 0.47 23 0.08 24 0.12 25 0.18 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 31 0.28 4 -0.36 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.84 7 -0.66 8 -0.62 9 -0.55 > 7.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 3 6 8 15 cation 3 8 10 22 cation 6 17 18 19 20 21 23 rings 6 24 25 26 27 28 29 rings 6 6 7 11 12 13 14 rings 6 8 10 15 17 18 22 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 015A7D4B00000001 > 139.0439 > 50.927 > 10 15 15913325814537354747 10076449 9 18114469985686859574 10299344 5 18201722872721640451 10939801 23 17274541048173553312 12107183 9 17984431737143260873 12236239 1 17775288287073253545 12596602 18 17418092152191960322 13533116 47 18412265064416649192 13673619 4 18113618958954364836 13685833 64 18260830397053133407 13782708 43 17822004294312084090 13785724 45 17770517343201935094 14849402 71 18271245048913134040 14856354 85 17274821402812002823 14931854 50 10737573757420912970 15183329 4 18411702105836207683 15250474 111 17988634250984173759 15352257 5 18259706713724364875 15361156 5 17822865306379766671 15392192 104 18044387251602229009 1577012 14 18060425750491926497 15799311 1 18338528520433873071 16112460 7 18412546551967129426 17844677 252 18410012122220979589 19377110 9 17917713517719773293 21049683 271 18259989271792587284 21267235 1 18412546475633202926 21344244 78 17988918960356023600 21623969 137 18334858298885654662 21682296 61 18113618963148864499 21781051 124 15502383330655304481 2260408 40 17489025947126562406 2303208 19 17676483956261804749 23522609 53 18198368292884777421 23569914 152 17252259200603163343 23569943 247 18115297878539621723 3178227 256 18410571787135900730 3459 39 15339117901593375093 34797466 226 16660367025519774077 3633792 109 18409438190864019871 3663271 9 18130510829243208505 4073 2 18193277622439707523 439807 62 17241044305962801850 46194498 28 17676203585619425004 5104073 3 17917142917875742385 513202 73 18333731282867693837 54039377 194 18262518088470232878 58083652 198 18342443859955522713 59755656 215 16877656873040404115 6700243 42 15430317958812190431 86090 222 17676496033504477227 9555976 147 17489597740586444979 9962374 69 18262789778603835030 > 599.19 21.35 2.99 1.72 15.54 0.32 0.18 9.34 8.91 -6.1 0.07 2.88 -0.21 -2.16 > 1282.103 > 332.6 > 2 5 10 $$$$