COMPND HMDB0013617 HETATM 1 O1 UNL 1 0.680 0.834 -0.475 1.00 0.00 O HETATM 2 C1 UNL 1 1.490 1.794 -0.475 1.00 0.00 C HETATM 3 C2 UNL 1 2.879 1.490 -0.026 1.00 0.00 C HETATM 4 C3 UNL 1 3.053 0.056 0.355 1.00 0.00 C HETATM 5 C4 UNL 1 4.514 -0.111 0.795 1.00 0.00 C HETATM 6 C5 UNL 1 4.799 -1.517 1.202 1.00 0.00 C HETATM 7 C6 UNL 1 6.198 -1.771 1.653 1.00 0.00 C HETATM 8 C7 UNL 1 7.143 -1.446 0.542 1.00 0.00 C HETATM 9 C8 UNL 1 8.565 -1.695 1.031 1.00 0.00 C HETATM 10 S1 UNL 1 8.531 -3.527 1.239 1.00 0.00 S HETATM 11 S2 UNL 1 6.449 -3.590 1.835 1.00 0.00 S HETATM 12 N1 UNL 1 1.096 3.089 -0.882 1.00 0.00 N HETATM 13 C9 UNL 1 -0.250 3.299 -1.295 1.00 0.00 C HETATM 14 N2 UNL 1 -1.188 2.340 -1.327 1.00 0.00 N HETATM 15 C10 UNL 1 -2.444 2.658 -1.740 1.00 0.00 C HETATM 16 C11 UNL 1 -2.790 3.949 -2.132 1.00 0.00 C HETATM 17 N3 UNL 1 -4.086 3.892 -2.470 1.00 0.00 N HETATM 18 C12 UNL 1 -4.530 2.638 -2.300 1.00 0.00 C HETATM 19 N4 UNL 1 -3.517 1.856 -1.845 1.00 0.00 N HETATM 20 C13 UNL 1 -3.666 0.473 -1.568 1.00 0.00 C HETATM 21 O2 UNL 1 -4.362 0.161 -0.404 1.00 0.00 O HETATM 22 C14 UNL 1 -4.276 -1.229 -0.388 1.00 0.00 C HETATM 23 C15 UNL 1 -4.512 -1.799 0.988 1.00 0.00 C HETATM 24 O3 UNL 1 -5.777 -1.447 1.440 1.00 0.00 O HETATM 25 P1 UNL 1 -6.088 -2.060 2.979 1.00 0.00 P HETATM 26 O4 UNL 1 -5.238 -3.288 3.253 1.00 0.00 O HETATM 27 O5 UNL 1 -7.718 -2.435 3.204 1.00 0.00 O HETATM 28 O6 UNL 1 -5.650 -0.911 4.166 1.00 0.00 O HETATM 29 C16 UNL 1 -2.923 -1.621 -0.922 1.00 0.00 C HETATM 30 O7 UNL 1 -3.077 -2.276 -2.139 1.00 0.00 O HETATM 31 C17 UNL 1 -2.350 -0.235 -1.267 1.00 0.00 C HETATM 32 O8 UNL 1 -1.514 -0.271 -2.349 1.00 0.00 O HETATM 33 C18 UNL 1 -1.816 4.909 -2.091 1.00 0.00 C HETATM 34 O9 UNL 1 -2.130 6.073 -2.445 1.00 0.00 O HETATM 35 N5 UNL 1 -0.592 4.568 -1.681 1.00 0.00 N HETATM 36 H1 UNL 1 3.046 2.095 0.905 1.00 0.00 H HETATM 37 H2 UNL 1 3.599 1.734 -0.826 1.00 0.00 H HETATM 38 H3 UNL 1 2.354 -0.292 1.125 1.00 0.00 H HETATM 39 H4 UNL 1 2.929 -0.561 -0.580 1.00 0.00 H HETATM 40 H5 UNL 1 4.677 0.582 1.637 1.00 0.00 H HETATM 41 H6 UNL 1 5.119 0.170 -0.109 1.00 0.00 H HETATM 42 H7 UNL 1 4.542 -2.251 0.421 1.00 0.00 H HETATM 43 H8 UNL 1 4.124 -1.758 2.068 1.00 0.00 H HETATM 44 H9 UNL 1 6.464 -1.282 2.614 1.00 0.00 H HETATM 45 H10 UNL 1 7.033 -0.408 0.179 1.00 0.00 H HETATM 46 H11 UNL 1 6.974 -2.173 -0.275 1.00 0.00 H HETATM 47 H12 UNL 1 9.236 -1.407 0.223 1.00 0.00 H HETATM 48 H13 UNL 1 8.761 -1.235 2.006 1.00 0.00 H HETATM 49 H14 UNL 1 1.789 3.844 -0.868 1.00 0.00 H HETATM 50 H15 UNL 1 -5.550 2.319 -2.502 1.00 0.00 H HETATM 51 H16 UNL 1 -4.197 -0.084 -2.384 1.00 0.00 H HETATM 52 H17 UNL 1 -5.080 -1.610 -1.051 1.00 0.00 H HETATM 53 H18 UNL 1 -3.727 -1.495 1.711 1.00 0.00 H HETATM 54 H19 UNL 1 -4.476 -2.899 0.907 1.00 0.00 H HETATM 55 H20 UNL 1 -7.787 -3.221 3.822 1.00 0.00 H HETATM 56 H21 UNL 1 -5.327 -0.081 3.719 1.00 0.00 H HETATM 57 H22 UNL 1 -2.301 -2.153 -0.205 1.00 0.00 H HETATM 58 H23 UNL 1 -3.516 -3.159 -2.043 1.00 0.00 H HETATM 59 H24 UNL 1 -1.945 0.157 -0.336 1.00 0.00 H HETATM 60 H25 UNL 1 -1.787 -1.004 -2.966 1.00 0.00 H HETATM 61 H26 UNL 1 0.146 5.304 -1.653 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 12 CONECT 3 4 36 37 CONECT 4 5 38 39 CONECT 5 6 40 41 CONECT 6 7 42 43 CONECT 7 8 11 44 CONECT 8 9 45 46 CONECT 9 10 47 48 CONECT 10 11 CONECT 12 13 49 CONECT 13 14 14 35 CONECT 14 15 CONECT 15 16 16 19 CONECT 16 17 33 CONECT 17 18 18 CONECT 18 19 50 CONECT 19 20 CONECT 20 21 31 51 CONECT 21 22 CONECT 22 23 29 52 CONECT 23 24 53 54 CONECT 24 25 CONECT 25 26 26 27 28 CONECT 27 55 CONECT 28 56 CONECT 29 30 31 57 CONECT 30 58 CONECT 31 32 59 CONECT 32 60 CONECT 33 34 34 35 CONECT 35 61 END