COMPND HMDB0001185 HETATM 1 C1 UNL 1 2.687 -2.535 -0.487 1.00 0.00 C HETATM 2 S1 UNL 1 1.801 -1.110 -1.000 1.00 0.00 S1+ HETATM 3 C2 UNL 1 3.009 0.109 -1.484 1.00 0.00 C HETATM 4 C3 UNL 1 3.859 0.387 -0.286 1.00 0.00 C HETATM 5 C4 UNL 1 4.938 1.411 -0.546 1.00 0.00 C HETATM 6 N1 UNL 1 4.392 2.689 -0.956 1.00 0.00 N HETATM 7 C5 UNL 1 5.961 0.921 -1.509 1.00 0.00 C HETATM 8 O1 UNL 1 6.265 1.583 -2.530 1.00 0.00 O HETATM 9 O2 UNL 1 6.611 -0.287 -1.307 1.00 0.00 O HETATM 10 C6 UNL 1 0.816 -0.392 0.267 1.00 0.00 C HETATM 11 C7 UNL 1 -0.230 -1.288 0.830 1.00 0.00 C HETATM 12 O3 UNL 1 -0.921 -0.601 1.806 1.00 0.00 O HETATM 13 C8 UNL 1 -2.265 -0.667 1.582 1.00 0.00 C HETATM 14 N2 UNL 1 -2.814 0.489 0.906 1.00 0.00 N HETATM 15 C9 UNL 1 -2.239 1.676 0.640 1.00 0.00 C HETATM 16 N3 UNL 1 -3.104 2.462 -0.003 1.00 0.00 N HETATM 17 C10 UNL 1 -4.234 1.775 -0.149 1.00 0.00 C HETATM 18 C11 UNL 1 -5.461 2.088 -0.737 1.00 0.00 C HETATM 19 N4 UNL 1 -5.658 3.360 -1.327 1.00 0.00 N HETATM 20 N5 UNL 1 -6.469 1.204 -0.757 1.00 0.00 N HETATM 21 C12 UNL 1 -6.296 -0.001 -0.203 1.00 0.00 C HETATM 22 N6 UNL 1 -5.122 -0.308 0.363 1.00 0.00 N HETATM 23 C13 UNL 1 -4.068 0.526 0.420 1.00 0.00 C HETATM 24 C14 UNL 1 -2.469 -1.877 0.739 1.00 0.00 C HETATM 25 O4 UNL 1 -2.296 -3.002 1.568 1.00 0.00 O HETATM 26 C15 UNL 1 -1.229 -1.793 -0.167 1.00 0.00 C HETATM 27 O5 UNL 1 -0.992 -3.119 -0.549 1.00 0.00 O HETATM 28 H1 UNL 1 3.515 -2.701 -1.237 1.00 0.00 H HETATM 29 H2 UNL 1 3.175 -2.407 0.481 1.00 0.00 H HETATM 30 H3 UNL 1 2.088 -3.464 -0.514 1.00 0.00 H HETATM 31 H4 UNL 1 2.519 1.047 -1.848 1.00 0.00 H HETATM 32 H5 UNL 1 3.668 -0.298 -2.303 1.00 0.00 H HETATM 33 H6 UNL 1 3.211 0.812 0.511 1.00 0.00 H HETATM 34 H7 UNL 1 4.350 -0.547 0.019 1.00 0.00 H HETATM 35 H8 UNL 1 5.461 1.577 0.420 1.00 0.00 H HETATM 36 H9 UNL 1 5.215 3.343 -1.030 1.00 0.00 H HETATM 37 H10 UNL 1 3.857 3.049 -0.110 1.00 0.00 H HETATM 38 H11 UNL 1 7.114 -0.548 -0.493 1.00 0.00 H HETATM 39 H12 UNL 1 0.389 0.552 -0.142 1.00 0.00 H HETATM 40 H13 UNL 1 1.478 -0.083 1.102 1.00 0.00 H HETATM 41 H14 UNL 1 0.265 -2.152 1.318 1.00 0.00 H HETATM 42 H15 UNL 1 -2.770 -0.735 2.575 1.00 0.00 H HETATM 43 H16 UNL 1 -1.243 1.969 0.896 1.00 0.00 H HETATM 44 H17 UNL 1 -6.593 3.820 -1.211 1.00 0.00 H HETATM 45 H18 UNL 1 -4.904 3.845 -1.870 1.00 0.00 H HETATM 46 H19 UNL 1 -7.074 -0.744 -0.193 1.00 0.00 H HETATM 47 H20 UNL 1 -3.385 -1.918 0.161 1.00 0.00 H HETATM 48 H21 UNL 1 -1.511 -3.545 1.281 1.00 0.00 H HETATM 49 H22 UNL 1 -1.418 -1.128 -1.005 1.00 0.00 H HETATM 50 H23 UNL 1 -1.876 -3.446 -0.907 1.00 0.00 H CONECT 1 2 28 29 30 CONECT 2 3 10 CONECT 3 4 31 32 CONECT 4 5 33 34 CONECT 5 6 7 35 CONECT 6 36 37 CONECT 7 8 8 9 CONECT 9 38 CONECT 10 11 39 40 CONECT 11 12 26 41 CONECT 12 13 CONECT 13 14 24 42 CONECT 14 15 23 CONECT 15 16 16 43 CONECT 16 17 CONECT 17 18 18 23 CONECT 18 19 20 CONECT 19 44 45 CONECT 20 21 21 CONECT 21 22 46 CONECT 22 23 23 CONECT 24 25 26 47 CONECT 25 48 CONECT 26 27 49 CONECT 27 50 END