641294 -OEChem-03292406353D 22 22 0 0 0 0 0 0 0999 V2000 3.6449 0.6474 0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 0.4358 0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.3061 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 0.3343 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 1.0288 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -1.3209 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 1.3490 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 -1.0008 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 -0.6411 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 0.1984 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 -0.4386 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 -0.2863 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 1.8501 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 -2.3669 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 2.3904 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -1.8376 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -1.6632 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 1.2227 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -1.0762 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -1.0078 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 -0.0072 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 -1.3344 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 12 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 641294 > 0.6 > 1 2 > 19 1 -0.36 10 -0.14 11 0.28 12 0.5 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.57 22 0.06 3 0.03 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.18 > 3 > 3 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings > 12 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0009C90E00000001 > 37.4776 > 15.223 > 10219947 1 18408605872359790564 11062470 55 17704354381218315245 11401426 45 18272083911522052210 11471102 20 18410008840490860213 12032990 46 18409169887808129110 12346645 6 18201722825255597374 13380535 76 18411983576454991695 13690532 89 18409448076965962274 13922767 16 18342737446391413393 14252887 29 18271535220870953926 14325111 11 18338516459859380253 18522853 276 18343302556940276929 20279233 1 17894357674585092403 20645477 70 18340202978054166791 20871998 22 18197500619275014774 23402539 116 16128370463551433081 23402655 69 18342168930851388645 366044 4 18411981381673793474 42 15 18333450941323940547 42788 4 18411138038927298281 528886 8 18411976987863987138 53655031 270 18341613698263075624 > 235.22 8.46 1.21 0.62 5.21 0.04 0.01 0.19 -0.81 -0.49 0.03 0.01 -0.01 -0.09 > 483.585 > 135.3 > 2 5 10 $$$$