57944046 -OEChem-03292411453D 57 60 0 1 0 0 0 0 0999 V2000 -0.0708 -4.1973 0.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 2.0846 -1.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 2.4559 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.5750 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3085 -0.5279 -1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 -1.9141 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -2.2818 -0.9825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3654 -3.1934 -1.1729 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6959 -3.7594 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 -1.6514 -2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 -3.1631 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -1.6601 0.9275 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8941 -1.5051 2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -0.5187 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -0.1216 2.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 0.8375 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 0.5900 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 1.0489 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 -0.8596 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 1.6709 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 0.7763 1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 1.9853 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 1.8508 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 1.4067 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5168 -0.0253 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 2.1892 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 1.3632 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 1.1456 -2.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 3.8723 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 0.5266 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -1.6490 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -3.4073 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -4.1078 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 -4.3356 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 -0.6779 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -1.4927 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 -2.2623 -3.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 -2.5871 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 -1.1510 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 -2.2302 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -1.7915 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -0.2326 3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 0.5091 3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 -1.9169 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 0.4229 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 2.9369 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 3.1888 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7373 1.7325 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 1.5891 -3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 0.2181 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 0.9331 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 4.2051 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 4.1572 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 4.3602 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 0.7819 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6813 0.4310 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 -0.4218 1.1836 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 28 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 24 1 0 0 0 0 4 30 1 0 0 0 0 5 25 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 20 2 0 0 0 0 19 25 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 57944046 > 0.8 > 1 23 11 18 28 41 15 4 38 45 8 42 30 16 7 27 35 33 14 2 24 19 10 39 43 3 40 9 25 6 22 36 48 13 17 34 32 46 44 12 37 29 5 20 31 21 47 26 > 39 1 -0.57 10 0.09 11 0.63 12 0.44 14 -0.14 15 0.14 16 -0.03 17 -0.14 18 0.03 19 -0.14 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.54 26 -0.15 27 -0.14 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.1 32 0.1 33 0.1 34 0.1 39 0.37 4 -0.36 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.73 7 -0.19 8 -0.1 9 -0.2 > 7.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 17 18 20 21 23 24 rings 7 12 13 14 15 16 17 18 rings 7 14 16 19 22 25 26 27 rings > 30 > 1 > 2 > 0 > 0 > 0 > 1 > 2 > 037427EE00000001 > 128.8525 > 45.699 > 10863032 1 18059853922476880169 11045515 52 17619919361216559634 11370993 70 18270956951016867392 12422481 6 18122875708630680250 12467345 10 17632286856999929599 12788726 201 17396411084277955450 133893 2 18127717996151167418 13402501 40 18339924797617831374 13583140 156 17489007319611027041 17492 54 18190761742367470702 19930381 70 18196088846270746350 20691752 17 17822856347267527627 20775438 99 18200577190481263983 22182313 1 18335997431824152579 23419403 2 17840561739833214502 23559900 14 18341894060848927572 238 59 18340501009670724622 35225 105 17414158237474767124 4017518 198 18202564021483490718 4280585 95 17906721514819250867 463206 1 17988353883966431319 5265222 85 18126568049566751896 57527306 92 14436046038895067060 59755656 215 18341602742387053111 > 583.06 7.37 4.51 2.22 5.33 2.41 0.39 -1.74 -2.28 -4.16 -1.48 -0.64 -0.1 0.84 > 1251.192 > 318.9 > 2 5 10 $$$$