COMPND HMDB0015269 HETATM 1 O1 UNL 1 0.423 1.424 0.815 1.00 0.00 O HETATM 2 C1 UNL 1 -0.209 0.348 0.785 1.00 0.00 C HETATM 3 C2 UNL 1 0.323 -1.002 0.995 1.00 0.00 C HETATM 4 C3 UNL 1 1.503 -1.340 0.126 1.00 0.00 C HETATM 5 C4 UNL 1 2.671 -0.427 0.346 1.00 0.00 C HETATM 6 S1 UNL 1 4.000 -0.965 -0.775 1.00 0.00 S HETATM 7 O2 UNL 1 4.414 -2.398 -0.479 1.00 0.00 O HETATM 8 C5 UNL 1 5.422 0.072 -0.564 1.00 0.00 C HETATM 9 C6 UNL 1 5.534 1.238 -1.281 1.00 0.00 C HETATM 10 C7 UNL 1 6.650 2.040 -1.101 1.00 0.00 C HETATM 11 C8 UNL 1 7.658 1.710 -0.224 1.00 0.00 C HETATM 12 C9 UNL 1 7.527 0.527 0.492 1.00 0.00 C HETATM 13 C10 UNL 1 6.406 -0.284 0.314 1.00 0.00 C HETATM 14 C11 UNL 1 -0.811 -1.849 0.556 1.00 0.00 C HETATM 15 O3 UNL 1 -0.699 -3.098 0.365 1.00 0.00 O HETATM 16 N1 UNL 1 -1.981 -1.051 0.394 1.00 0.00 N HETATM 17 C12 UNL 1 -3.268 -1.610 0.151 1.00 0.00 C HETATM 18 C13 UNL 1 -3.699 -2.677 0.917 1.00 0.00 C HETATM 19 C14 UNL 1 -4.948 -3.266 0.730 1.00 0.00 C HETATM 20 C15 UNL 1 -5.791 -2.784 -0.241 1.00 0.00 C HETATM 21 C16 UNL 1 -5.358 -1.710 -1.012 1.00 0.00 C HETATM 22 C17 UNL 1 -4.113 -1.137 -0.813 1.00 0.00 C HETATM 23 N2 UNL 1 -1.612 0.268 0.531 1.00 0.00 N HETATM 24 C18 UNL 1 -2.530 1.355 0.416 1.00 0.00 C HETATM 25 C19 UNL 1 -2.379 2.198 -0.662 1.00 0.00 C HETATM 26 C20 UNL 1 -3.208 3.284 -0.870 1.00 0.00 C HETATM 27 C21 UNL 1 -4.231 3.533 0.046 1.00 0.00 C HETATM 28 C22 UNL 1 -4.395 2.703 1.126 1.00 0.00 C HETATM 29 C23 UNL 1 -3.546 1.627 1.299 1.00 0.00 C HETATM 30 H1 UNL 1 0.546 -1.134 2.078 1.00 0.00 H HETATM 31 H2 UNL 1 1.205 -1.294 -0.921 1.00 0.00 H HETATM 32 H3 UNL 1 1.807 -2.382 0.371 1.00 0.00 H HETATM 33 H4 UNL 1 3.028 -0.427 1.397 1.00 0.00 H HETATM 34 H5 UNL 1 2.415 0.594 -0.022 1.00 0.00 H HETATM 35 H6 UNL 1 4.774 1.546 -1.980 1.00 0.00 H HETATM 36 H7 UNL 1 6.767 2.969 -1.653 1.00 0.00 H HETATM 37 H8 UNL 1 8.525 2.331 -0.083 1.00 0.00 H HETATM 38 H9 UNL 1 8.251 0.178 1.197 1.00 0.00 H HETATM 39 H10 UNL 1 6.310 -1.188 0.862 1.00 0.00 H HETATM 40 H11 UNL 1 -3.095 -3.116 1.705 1.00 0.00 H HETATM 41 H12 UNL 1 -5.259 -4.104 1.349 1.00 0.00 H HETATM 42 H13 UNL 1 -6.781 -3.228 -0.411 1.00 0.00 H HETATM 43 H14 UNL 1 -6.033 -1.338 -1.777 1.00 0.00 H HETATM 44 H15 UNL 1 -3.838 -0.300 -1.450 1.00 0.00 H HETATM 45 H16 UNL 1 -1.584 2.010 -1.382 1.00 0.00 H HETATM 46 H17 UNL 1 -3.074 3.937 -1.723 1.00 0.00 H HETATM 47 H18 UNL 1 -4.880 4.391 -0.123 1.00 0.00 H HETATM 48 H19 UNL 1 -5.169 2.856 1.859 1.00 0.00 H HETATM 49 H20 UNL 1 -3.670 0.970 2.148 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 23 CONECT 3 4 14 30 CONECT 4 5 31 32 CONECT 5 6 33 34 CONECT 6 7 7 8 CONECT 8 9 9 13 CONECT 9 10 35 CONECT 10 11 11 36 CONECT 11 12 37 CONECT 12 13 13 38 CONECT 13 39 CONECT 14 15 15 16 CONECT 16 17 23 CONECT 17 18 18 22 CONECT 18 19 40 CONECT 19 20 20 41 CONECT 20 21 42 CONECT 21 22 22 43 CONECT 22 44 CONECT 23 24 CONECT 24 25 25 29 CONECT 25 26 45 CONECT 26 27 27 46 CONECT 27 28 47 CONECT 28 29 29 48 CONECT 29 49 END