COMPND HMDB0012221 HETATM 1 O1 UNL 1 -2.766 3.223 2.154 1.00 0.00 O HETATM 2 C1 UNL 1 -3.561 2.923 1.229 1.00 0.00 C HETATM 3 O2 UNL 1 -4.685 3.710 1.066 1.00 0.00 O HETATM 4 C2 UNL 1 -3.292 1.786 0.372 1.00 0.00 C HETATM 5 C3 UNL 1 -2.231 1.009 0.493 1.00 0.00 C HETATM 6 C4 UNL 1 -2.001 -0.131 -0.398 1.00 0.00 C HETATM 7 C5 UNL 1 -0.782 -0.700 -0.454 1.00 0.00 C HETATM 8 C6 UNL 1 -0.605 -1.814 -1.343 1.00 0.00 C HETATM 9 N1 UNL 1 0.524 -2.382 -1.428 1.00 0.00 N HETATM 10 C7 UNL 1 1.646 -1.968 -0.677 1.00 0.00 C HETATM 11 C8 UNL 1 2.234 -0.734 -1.292 1.00 0.00 C HETATM 12 C9 UNL 1 3.399 -0.177 -0.615 1.00 0.00 C HETATM 13 C10 UNL 1 4.663 -0.607 -0.935 1.00 0.00 C HETATM 14 C11 UNL 1 5.781 -0.080 -0.308 1.00 0.00 C HETATM 15 C12 UNL 1 5.647 0.895 0.657 1.00 0.00 C HETATM 16 O3 UNL 1 6.779 1.435 1.299 1.00 0.00 O HETATM 17 C13 UNL 1 4.369 1.311 0.961 1.00 0.00 C HETATM 18 O4 UNL 1 4.200 2.298 1.937 1.00 0.00 O HETATM 19 C14 UNL 1 3.250 0.797 0.348 1.00 0.00 C HETATM 20 C15 UNL 1 1.549 -2.010 0.769 1.00 0.00 C HETATM 21 O5 UNL 1 2.461 -1.548 1.490 1.00 0.00 O HETATM 22 O6 UNL 1 0.451 -2.562 1.410 1.00 0.00 O HETATM 23 C16 UNL 1 -3.111 -0.657 -1.237 1.00 0.00 C HETATM 24 C17 UNL 1 -4.385 0.062 -0.994 1.00 0.00 C HETATM 25 C18 UNL 1 -5.257 -0.613 0.001 1.00 0.00 C HETATM 26 O7 UNL 1 -5.767 -0.036 0.990 1.00 0.00 O HETATM 27 O8 UNL 1 -5.522 -1.961 -0.174 1.00 0.00 O HETATM 28 N2 UNL 1 -4.210 1.473 -0.660 1.00 0.00 N HETATM 29 H1 UNL 1 -5.462 3.734 1.727 1.00 0.00 H HETATM 30 H2 UNL 1 -1.505 1.207 1.267 1.00 0.00 H HETATM 31 H3 UNL 1 -0.052 -0.246 0.191 1.00 0.00 H HETATM 32 H4 UNL 1 -1.472 -2.159 -1.947 1.00 0.00 H HETATM 33 H5 UNL 1 2.453 -2.780 -0.932 1.00 0.00 H HETATM 34 H6 UNL 1 2.605 -1.023 -2.337 1.00 0.00 H HETATM 35 H7 UNL 1 1.469 0.034 -1.516 1.00 0.00 H HETATM 36 H8 UNL 1 4.786 -1.365 -1.684 1.00 0.00 H HETATM 37 H9 UNL 1 6.759 -0.441 -0.583 1.00 0.00 H HETATM 38 H10 UNL 1 6.694 2.143 2.001 1.00 0.00 H HETATM 39 H11 UNL 1 3.296 2.644 2.204 1.00 0.00 H HETATM 40 H12 UNL 1 2.242 1.152 0.615 1.00 0.00 H HETATM 41 H13 UNL 1 0.615 -3.407 1.976 1.00 0.00 H HETATM 42 H14 UNL 1 -2.837 -0.546 -2.320 1.00 0.00 H HETATM 43 H15 UNL 1 -3.251 -1.749 -1.077 1.00 0.00 H HETATM 44 H16 UNL 1 -4.977 0.040 -1.956 1.00 0.00 H HETATM 45 H17 UNL 1 -5.388 -2.415 -1.060 1.00 0.00 H HETATM 46 H18 UNL 1 -4.752 2.235 -1.171 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 4 CONECT 3 29 CONECT 4 5 5 28 CONECT 5 6 30 CONECT 6 7 7 23 CONECT 7 8 31 CONECT 8 9 9 32 CONECT 9 10 CONECT 10 11 20 33 CONECT 11 12 34 35 CONECT 12 13 13 19 CONECT 13 14 36 CONECT 14 15 15 37 CONECT 15 16 17 CONECT 16 38 CONECT 17 18 19 19 CONECT 18 39 CONECT 19 40 CONECT 20 21 21 22 CONECT 22 41 CONECT 23 24 42 43 CONECT 24 25 28 44 CONECT 25 26 26 27 CONECT 27 45 CONECT 28 46 END