54690201 -OEChem-03292403173D 22 23 0 0 0 0 0 0 0999 V2000 -1.8987 -1.0940 0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 1.0893 -0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 2.5097 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 0.1008 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 0.0869 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 -1.1022 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 -0.0112 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 1.3419 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -2.3531 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -1.2589 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 -2.4276 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 1.3312 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 0.0865 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 1.7005 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -3.2597 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -1.3242 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 -3.3917 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 2.2539 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 2.6732 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 1.0820 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 1.8533 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 3.2525 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 22 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 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > 54690201 > 0.4 > 1 3 2 > 19 1 -0.23 10 -0.15 11 -0.15 12 -0.14 13 0.71 14 0.28 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.36 22 0.45 3 -0.53 4 -0.57 5 0.03 6 0.08 7 0.08 8 0.05 9 -0.15 > 1 > 5 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 5 6 8 12 13 rings 6 5 6 7 9 10 11 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342819900000001 > 55.184 > 25.398 > 10967382 1 18410294730683414567 10980938 120 18410014338360215819 11206711 2 18047761390256857127 11471102 20 18409445861084630061 12382932 28 18337952414699874232 12423570 1 17196313132313756870 12524768 44 18409168775047602519 13140716 1 18409729556027131267 13380535 76 18338793524131745610 13897977 150 18411134757799104969 14251717 144 18410849980325035175 161256 15 18338238146052452574 16945 1 18194399978972247878 17990270 104 18122907521068461783 193761 8 18049724014296662252 20645477 70 18341608162746609119 21501502 16 18193844729937249853 2334 1 18410013255701461654 23463225 33 18335138661418012010 23552423 10 18189624830164071463 23559900 14 16756343039491396278 241688 4 18047476621029602673 2748010 2 18409169904518461039 5255222 1 17903640683290521796 528886 8 18410853308349579115 53812653 166 18270679886686856672 7364860 26 18271243816256863590 > 264.64 4.22 2.67 0.67 2.17 0.18 0.04 -0.69 0.53 -1.4 0.07 -0.17 -0.12 0.35 > 575.183 > 144 > 2 5 10 $$$$