68795499 -OEChem-04192406463D 42 44 0 0 0 0 0 0 0999 V2000 -1.4715 2.8248 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -2.1396 -0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 -0.8220 0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 0.8681 -0.6251 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 -0.7068 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8629 0.7762 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 -1.3374 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9197 1.5140 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.5577 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8682 -1.4553 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0078 -2.9168 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 1.6292 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 0.9594 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 1.4000 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 0.8436 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 -0.4410 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 -0.9184 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 1.6122 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 -0.1661 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 1.1051 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 -2.0713 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4203 -0.7712 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 0.8695 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8522 1.2474 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 -2.3687 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1407 -1.3652 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8292 2.5586 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3243 1.5160 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9861 -0.6220 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 -1.0175 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8633 -0.9942 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4764 -1.3801 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2869 -3.0346 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 -3.3824 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 -3.4794 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 0.1805 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 2.2155 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 -1.0783 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 2.6132 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 1.6944 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0997 -2.2073 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8245 -2.8873 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 3 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 68795499 > 0.8 > 1 18 15 11 14 24 22 19 9 16 23 2 6 7 10 21 12 13 26 8 4 5 25 20 17 3 > 21 1 -0.57 12 0.62 13 -0.14 14 -0.18 15 0.03 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.56 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 8 0.3 9 0.3 > 5.8 > 7 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 5 2 3 17 19 21 rings 6 15 16 17 18 19 20 rings 6 4 5 6 7 8 9 rings > 21 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0419BC6B00000001 > 48.4329 > 35.677 > 11089746 13 9583523101068204600 11128504 68 16588313778141548404 11552529 35 17130131238236084167 11578080 2 16700312356588836578 11796584 16 18262792948147034296 12596602 18 17988931106354445635 12633257 1 16200148828759135933 12730499 353 18271524308229590616 13402501 40 18410858758716494235 13551218 46 18341896324866294391 13685833 64 18336267924780217179 13955234 65 18129372856368576256 14216079 64 18336265739095940355 14251740 57 18335707186217910764 14251751 18 18409451362489356366 14251764 30 18410856590132075811 14341114 176 18272932713404017732 14420673 8 18339648828493671639 14528608 73 7925911478213351888 14950920 106 17060059315385828715 15196674 1 18412260636014885389 15238133 3 14189577463839967146 15352361 1 18409729582023196781 15475509 84 17274830125184115560 15510800 12 17751088114363177555 15880784 105 18412830200550369321 17627616 140 17604134966290334851 17780758 139 18130792239922237921 17844677 252 18412548703751259672 1813 80 17676204693008863093 18222031 100 17167859781136027581 193927 3 17895201042910947961 20281389 69 10952056658396426447 20621476 21 18409174302660365723 21049683 271 18411422839370180892 21054139 6 17676204654818179538 21197605 99 18270683198260376190 21267235 1 18410016541346122854 21623969 137 18131072632055707694 221490 88 18341609300855004240 22950370 63 18409735079544867141 23424784 1240 18271535199586476606 23522609 53 18120407364824282628 23559900 14 18338787944837775000 239999 70 18409445882770417626 270888 7 10447666673233873979 2838139 119 9151172030444442451 3004659 81 17894630378626563844 3014063 24 18198900495789429535 3089732 80 18408889546344549771 312425 54 18342745104866469131 314194 84 18200868586515026493 4073 2 18409166580266742368 4214541 1 18341609257214663588 465052 167 18202285780263342486 5104073 3 18201149958739609288 54583773 228 18336273384659791758 56633871 153 18269839886396472471 59682541 35 18271514382691538594 636775 8 18199479771251341862 7970288 3 18263645224837182795 8863177 126 18411702109888698738 9981440 41 11383833788251161317 > 409.58 16.25 2.68 0.87 1.86 0.53 0.03 11.14 2.79 1.29 0.06 0.26 0.04 1.88 > 868.581 > 227.8 > 2 5 10 $$$$