12386162 -OEChem-03292407263D 17 18 0 0 0 0 0 0 0999 V2000 -3.8768 -0.3900 0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -2.2504 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 2.8599 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 0.9895 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 0.5977 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 -1.0760 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 1.6878 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 -1.7146 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 1.3193 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6769 -1.3476 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 0.0037 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -2.7695 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3553 2.1438 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -2.0978 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 0.3385 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M END > 12386162 > 0.4 > 1 > 17 1 -0.11 10 0.12 11 -0.14 12 -0.15 13 0.16 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.57 3 -0.57 4 -0.62 5 0.09 6 0.4 7 0.47 8 0.47 9 -0.15 > 0 > 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 4 5 6 9 12 13 rings 6 5 6 7 8 10 11 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00BCFF7200000001 > 32.1663 > 30.48 > 10967382 1 18410575127612777862 11206711 2 18192716631065109484 11471102 20 18410288138451940775 12032990 46 18410299086054825579 12382932 28 18411978091776019002 12524768 44 18342742896683871454 13140716 1 18050566545288602897 14648413 74 18119810471975494233 14993402 34 18413108364149498855 16945 1 18410575119049256005 17844478 74 17968103005923009677 193761 8 17834114525775783943 20201158 50 18408603664762684523 20510252 161 18200028422176634664 20588541 1 18410013260107276639 20871998 184 18129375999492832591 21501502 16 18194969543502099288 2334 1 17617941773858633509 23402539 116 18271230643360071447 23463225 33 18409449163302563787 23552423 10 18048597315615294079 23559900 14 18198906904128399006 241688 4 18338517417705873713 2748010 2 18266456516664407973 5084963 1 17914326883976821794 528886 8 18411695521524729362 53812653 166 18198901598793774992 53812654 25 18271515455415484111 63268167 104 18410577322678682945 7364860 26 18125722528623218497 > 256.76 4.67 2.35 0.61 1.69 0.78 0 -1.34 0 -0.06 0 0.05 -0.02 0 > 550.966 > 144 > 2 5 10 $$$$