COMPND HMDB0030688 HETATM 1 C1 UNL 1 -5.175 -1.725 1.885 1.00 0.00 C HETATM 2 C2 UNL 1 -4.773 -0.575 0.990 1.00 0.00 C HETATM 3 C3 UNL 1 -5.868 0.338 0.610 1.00 0.00 C HETATM 4 C4 UNL 1 -3.534 -0.404 0.615 1.00 0.00 C HETATM 5 C5 UNL 1 -3.035 0.668 -0.250 1.00 0.00 C HETATM 6 C6 UNL 1 -2.204 0.195 -1.392 1.00 0.00 C HETATM 7 C7 UNL 1 -2.799 -0.344 -2.495 1.00 0.00 C HETATM 8 O1 UNL 1 -4.188 -0.480 -2.655 1.00 0.00 O HETATM 9 C8 UNL 1 -1.967 -0.786 -3.530 1.00 0.00 C HETATM 10 C9 UNL 1 -0.605 -0.671 -3.416 1.00 0.00 C HETATM 11 O2 UNL 1 0.227 -1.110 -4.443 1.00 0.00 O HETATM 12 C10 UNL 1 -0.008 -0.122 -2.292 1.00 0.00 C HETATM 13 C11 UNL 1 1.363 -0.011 -2.190 1.00 0.00 C HETATM 14 O3 UNL 1 2.118 -0.404 -3.110 1.00 0.00 O HETATM 15 C12 UNL 1 1.874 0.557 -1.017 1.00 0.00 C HETATM 16 C13 UNL 1 1.017 0.978 -0.023 1.00 0.00 C HETATM 17 O4 UNL 1 -0.286 0.848 -0.175 1.00 0.00 O HETATM 18 C14 UNL 1 -0.817 0.316 -1.269 1.00 0.00 C HETATM 19 C15 UNL 1 1.611 1.561 1.179 1.00 0.00 C HETATM 20 C16 UNL 1 0.763 2.011 2.199 1.00 0.00 C HETATM 21 C17 UNL 1 1.291 2.570 3.328 1.00 0.00 C HETATM 22 C18 UNL 1 2.655 2.677 3.429 1.00 0.00 C HETATM 23 O5 UNL 1 3.190 3.254 4.593 1.00 0.00 O HETATM 24 C19 UNL 1 3.488 2.239 2.435 1.00 0.00 C HETATM 25 C20 UNL 1 2.965 1.661 1.269 1.00 0.00 C HETATM 26 O6 UNL 1 3.781 1.218 0.270 1.00 0.00 O HETATM 27 C21 UNL 1 3.351 0.674 -0.939 1.00 0.00 C HETATM 28 C22 UNL 1 3.896 -0.687 -1.221 1.00 0.00 C HETATM 29 C23 UNL 1 3.994 -1.659 -0.339 1.00 0.00 C HETATM 30 C24 UNL 1 3.576 -1.547 1.072 1.00 0.00 C HETATM 31 C25 UNL 1 4.571 -2.975 -0.789 1.00 0.00 C HETATM 32 H1 UNL 1 -4.452 -2.551 1.815 1.00 0.00 H HETATM 33 H2 UNL 1 -5.343 -1.386 2.915 1.00 0.00 H HETATM 34 H3 UNL 1 -6.132 -2.102 1.473 1.00 0.00 H HETATM 35 H4 UNL 1 -6.449 -0.061 -0.247 1.00 0.00 H HETATM 36 H5 UNL 1 -6.579 0.383 1.499 1.00 0.00 H HETATM 37 H6 UNL 1 -5.558 1.370 0.376 1.00 0.00 H HETATM 38 H7 UNL 1 -2.796 -1.141 0.990 1.00 0.00 H HETATM 39 H8 UNL 1 -3.871 1.318 -0.646 1.00 0.00 H HETATM 40 H9 UNL 1 -2.409 1.411 0.323 1.00 0.00 H HETATM 41 H10 UNL 1 -4.864 -0.198 -1.999 1.00 0.00 H HETATM 42 H11 UNL 1 -2.455 -1.209 -4.392 1.00 0.00 H HETATM 43 H12 UNL 1 -0.175 -1.513 -5.268 1.00 0.00 H HETATM 44 H13 UNL 1 -0.318 1.890 2.045 1.00 0.00 H HETATM 45 H14 UNL 1 0.593 2.900 4.084 1.00 0.00 H HETATM 46 H15 UNL 1 3.339 4.257 4.605 1.00 0.00 H HETATM 47 H16 UNL 1 4.561 2.340 2.553 1.00 0.00 H HETATM 48 H17 UNL 1 3.707 1.367 -1.741 1.00 0.00 H HETATM 49 H18 UNL 1 4.234 -0.880 -2.238 1.00 0.00 H HETATM 50 H19 UNL 1 3.568 -2.555 1.535 1.00 0.00 H HETATM 51 H20 UNL 1 2.525 -1.189 1.145 1.00 0.00 H HETATM 52 H21 UNL 1 4.286 -0.884 1.630 1.00 0.00 H HETATM 53 H22 UNL 1 5.659 -2.844 -0.965 1.00 0.00 H HETATM 54 H23 UNL 1 4.346 -3.777 -0.054 1.00 0.00 H HETATM 55 H24 UNL 1 4.112 -3.210 -1.766 1.00 0.00 H CONECT 1 2 32 33 34 CONECT 2 3 4 4 CONECT 3 35 36 37 CONECT 4 5 38 CONECT 5 6 39 40 CONECT 6 7 7 18 CONECT 7 8 9 CONECT 8 41 CONECT 9 10 10 42 CONECT 10 11 12 CONECT 11 43 CONECT 12 13 18 18 CONECT 13 14 14 15 CONECT 15 16 16 27 CONECT 16 17 19 CONECT 17 18 CONECT 19 20 20 25 CONECT 20 21 44 CONECT 21 22 22 45 CONECT 22 23 24 CONECT 23 46 CONECT 24 25 25 47 CONECT 25 26 CONECT 26 27 CONECT 27 28 48 CONECT 28 29 29 49 CONECT 29 30 31 CONECT 30 50 51 52 CONECT 31 53 54 55 END