51051586 -OEChem-04182419583D 48 50 0 1 0 0 0 0 0999 V2000 0.6670 1.3149 1.2450 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 0.3237 2.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 2.6686 1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 -0.6073 -0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 1.3639 -0.1833 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.5499 0.1091 0.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -1.4524 0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7225 1.5846 -0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0847 2.5788 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 2.4280 -2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 2.2077 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 0.2432 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 -1.0866 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 0.6710 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 -2.2730 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 -0.8909 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 -1.3488 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -0.6505 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 1.5306 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 -1.1083 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5105 1.0730 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 -0.2439 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -2.4386 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -2.7296 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 -3.2672 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 1.9838 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 3.5976 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 2.4035 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 1.5509 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 3.3026 -2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 3.1662 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 1.6967 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 0.8923 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -2.5246 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 -2.0669 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 -3.1734 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3780 -0.6887 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2142 -0.0407 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2662 -1.7795 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -1.5981 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 -0.4731 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 -2.1900 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 2.5630 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 1.7379 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 -0.5919 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -2.8363 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -3.3290 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -4.2981 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 18 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 51051586 > 0.8 > 1 58 35 22 48 40 4 55 47 36 53 24 56 23 51 13 57 20 5 43 49 60 29 41 8 39 15 27 30 26 42 16 21 31 37 52 17 32 19 46 59 45 54 3 50 38 44 34 7 33 6 2 11 28 12 9 10 25 14 18 > 26 1 1.45 11 0.36 12 0.57 13 0.3 14 -0.01 18 0.31 19 -0.15 2 -0.65 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 3 -0.65 33 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.85 6 -0.73 7 -0.62 8 0.42 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 4 13 15 16 17 hydrophobe 5 5 8 9 10 11 rings 6 14 18 19 20 21 22 rings 6 7 18 20 23 24 25 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 030AFC4200000001 > 58.8416 > 45.724 > 10064457 181 17913206752174173459 10366900 7 18410568518001396995 12035758 1 18127958905910724384 12403259 327 17202771530819083603 12506688 2 18342739598143453522 12596602 18 16271926077154354291 12623949 98 18130242492287510279 12778500 126 17917448509853346121 13103583 49 17275114933408433147 13402501 40 18335986462356482451 13464513 79 18262236736854804251 13533116 47 18129941299790656491 13544653 18 18341896294495139413 13583140 156 17632286865928026537 14223421 5 18337951182149943694 14790565 3 17979641460991431584 14840074 17 18342177808290418071 15375462 189 17917708006796749522 15664445 248 17822007631449289525 17093844 170 18334857250776354587 17357779 13 18335408080832875895 17492 54 17605293950155431260 1813 80 17822019717930079693 192875 21 11602813597221391422 20775530 9 18338520707609059495 21033650 10 16154270473286681085 21285901 2 18260265248292754071 221490 88 18267586802155177798 22393880 68 18118123572384089974 23557571 272 18040713653982927781 23559900 14 18264761065661151196 23598288 3 16915665778404860744 238 59 17837728393037143132 2838139 119 16662650617572967590 2871803 45 18334851706031513095 3323516 105 18342736312878684944 3737641 26 18342464711715575447 46194498 28 17677892525647322767 5104073 3 18340482245374833664 5895379 119 11388848677674919199 6287921 2 18337396057574499820 6913067 236 18336530707753112056 7399639 24 18337378440072481632 8509985 295 11023838240513580724 9709674 26 18193546775176234684 > 485.79 9.48 3.53 1.5 6.07 0.64 0.05 5.19 0.46 -0.86 -0.97 0.61 -0.83 1.67 > 1026.839 > 274.9 > 2 5 10 $$$$