53299652 -OEChem-03282409393D 44 47 0 1 0 0 0 0 0999 V2000 -0.3584 3.5511 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 0.6318 -0.4521 N 0 0 1 0 0 0 0 0 0 0 0 0 3.5385 1.4079 -0.3104 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 2.7937 -0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 2.7271 -0.1279 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -0.0046 -0.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 2.1308 0.2981 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -0.7954 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -1.3984 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -1.0623 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 -2.8881 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 -2.5521 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -3.1552 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 1.5167 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 1.2630 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 2.4169 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -0.1960 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 0.9294 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 -1.5423 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 -1.7358 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 -0.6304 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 0.6229 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 -3.1182 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 -0.9124 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -1.2913 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 -1.2494 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 -0.9076 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 -0.5272 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 -0.6848 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -3.2747 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 -3.4326 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -3.0774 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 -2.7026 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 -4.2354 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0299 -2.7315 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 1.1640 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 -2.3555 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 1.4484 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 -3.4533 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -3.8561 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 -3.1422 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 -1.6272 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5229 -0.0070 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3419 -1.3158 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 16 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 53299652 > 0.6 > 2 4 3 5 1 7 6 > 22 1 -0.57 14 0.27 15 0.19 16 0.77 17 0.44 18 0.44 19 -0.14 2 -0.49 20 -0.14 21 -0.14 22 -0.14 23 0.14 24 0.14 3 -0.29 36 0.37 37 0.15 38 0.15 4 -0.17 5 -0.06 6 -0.62 7 -0.66 8 0.37 > 2.6 > 8 1 1 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 5 2 3 4 5 14 rings 6 17 18 19 20 21 22 rings 6 6 7 15 16 17 18 rings 6 8 9 10 11 12 13 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 21 > 032D49C400000002 > 76.2382 > 40.69 > 10616163 171 18197501937787705255 1100329 8 18194402187012907497 11578080 2 17604980439086407172 11725454 13 13769936787074394150 12107183 9 18196943171527822601 12403259 327 15482378807441475934 12422481 6 17986131621196391019 12553582 1 18337951164980903078 12633257 1 18198634228637188249 12788726 201 18265625294252747490 13140716 1 18341890753739505273 13533116 47 18411699924430710123 138480 1 18411419522742123284 14790565 3 17762905767621364109 14863182 85 18120096336593638196 14866123 147 17837215879121970497 15003188 105 18188482596655637362 15042514 8 18051133583860803585 15099037 8 18410292475862695928 15196674 1 18412267238028621661 15324115 91 15936682709691649666 15352361 1 18411419466744187078 15442244 35 18339927021630038949 17349148 13 17917712388280635119 17492 89 18411419540006927695 17818456 19 18129671790133981449 1813 80 17676490540325363597 20291156 8 18336827489877389938 20645477 70 18410011069705662863 21033648 29 14261363427240631155 21267235 1 18340498858034228725 21279426 13 18334850573093810973 21421861 104 18408320008011003744 221490 88 18337117859615397482 23184049 29 18338794516358868244 23366157 5 18260554441505349044 23559900 14 18343584010278348004 25222932 49 17982735474212077559 3004659 81 18261111854971450263 312423 11 18337965501486453809 314173 41 18409452513535479199 335352 9 18267587901735312677 3421961 26 18411699889669928114 34934 24 18198904905939698325 3680242 22 18339933636628651011 4409770 3 17250607673834354804 463206 1 18265053711426045747 5104073 3 18342463634263905569 5309563 4 17112135694860807075 56633871 153 17981050704496664043 59755656 215 18338804511101213852 6823239 73 17988377970417288782 7970288 3 18265332794243661714 9709674 26 18335988678522482299 > 458.15 10.16 4.23 0.92 6.45 0.72 -0.15 -8.06 -0.05 -2.46 -0.2 -0.87 -0.54 -0.91 > 997.354 > 247.3 > 2 5 10 $$$$