COMPND HMDB0060913 HETATM 1 C1 UNL 1 4.558 2.363 -0.824 1.00 0.00 C HETATM 2 N1 UNL 1 3.470 1.586 -0.210 1.00 0.00 N1+ HETATM 3 O1 UNL 1 3.037 2.381 0.834 1.00 0.00 O1- HETATM 4 C2 UNL 1 3.978 0.411 0.404 1.00 0.00 C HETATM 5 C3 UNL 1 3.259 -0.863 0.235 1.00 0.00 C HETATM 6 N2 UNL 1 1.940 -0.693 -0.339 1.00 0.00 N HETATM 7 C4 UNL 1 0.767 -1.251 0.191 1.00 0.00 C HETATM 8 O2 UNL 1 0.737 -1.953 1.221 1.00 0.00 O HETATM 9 O3 UNL 1 -0.455 -1.030 -0.441 1.00 0.00 O HETATM 10 C5 UNL 1 -1.659 -1.554 0.030 1.00 0.00 C HETATM 11 C6 UNL 1 -2.329 -2.494 -0.899 1.00 0.00 C HETATM 12 N3 UNL 1 -1.871 -3.511 -1.631 1.00 0.00 N HETATM 13 C7 UNL 1 -2.721 -4.262 -2.385 1.00 0.00 C HETATM 14 C8 UNL 1 -4.066 -3.945 -2.372 1.00 0.00 C HETATM 15 N4 UNL 1 -4.491 -2.905 -1.617 1.00 0.00 N HETATM 16 C9 UNL 1 -3.648 -2.176 -0.883 1.00 0.00 C HETATM 17 C10 UNL 1 -3.926 -0.998 -0.061 1.00 0.00 C HETATM 18 O4 UNL 1 -5.019 -0.433 0.180 1.00 0.00 O HETATM 19 N5 UNL 1 -2.642 -0.602 0.434 1.00 0.00 N HETATM 20 C11 UNL 1 -2.420 0.579 1.194 1.00 0.00 C HETATM 21 C12 UNL 1 -3.040 1.769 0.805 1.00 0.00 C HETATM 22 C13 UNL 1 -2.874 2.952 1.485 1.00 0.00 C HETATM 23 C14 UNL 1 -2.055 2.938 2.595 1.00 0.00 C HETATM 24 CL1 UNL 1 -1.791 4.428 3.525 1.00 0.00 CL HETATM 25 C15 UNL 1 -1.442 1.769 2.981 1.00 0.00 C HETATM 26 N6 UNL 1 -1.641 0.649 2.280 1.00 0.00 N HETATM 27 C16 UNL 1 1.959 0.130 -1.548 1.00 0.00 C HETATM 28 C17 UNL 1 2.376 1.484 -1.099 1.00 0.00 C HETATM 29 H1 UNL 1 4.321 2.698 -1.843 1.00 0.00 H HETATM 30 H2 UNL 1 4.749 3.237 -0.185 1.00 0.00 H HETATM 31 H3 UNL 1 5.487 1.747 -0.781 1.00 0.00 H HETATM 32 H4 UNL 1 4.195 0.576 1.505 1.00 0.00 H HETATM 33 H5 UNL 1 5.022 0.260 -0.012 1.00 0.00 H HETATM 34 H6 UNL 1 3.129 -1.359 1.241 1.00 0.00 H HETATM 35 H7 UNL 1 3.797 -1.555 -0.462 1.00 0.00 H HETATM 36 H8 UNL 1 -1.397 -2.139 0.966 1.00 0.00 H HETATM 37 H9 UNL 1 -2.388 -5.092 -2.990 1.00 0.00 H HETATM 38 H10 UNL 1 -4.786 -4.523 -2.965 1.00 0.00 H HETATM 39 H11 UNL 1 -3.682 1.760 -0.071 1.00 0.00 H HETATM 40 H12 UNL 1 -3.340 3.889 1.210 1.00 0.00 H HETATM 41 H13 UNL 1 -0.806 1.813 3.863 1.00 0.00 H HETATM 42 H14 UNL 1 2.680 -0.310 -2.270 1.00 0.00 H HETATM 43 H15 UNL 1 0.931 0.159 -1.935 1.00 0.00 H HETATM 44 H16 UNL 1 1.467 2.016 -0.720 1.00 0.00 H HETATM 45 H17 UNL 1 2.629 2.055 -2.044 1.00 0.00 H CONECT 1 2 29 30 31 CONECT 2 3 4 28 CONECT 4 5 32 33 CONECT 5 6 34 35 CONECT 6 7 27 CONECT 7 8 8 9 CONECT 9 10 CONECT 10 11 19 36 CONECT 11 12 12 16 CONECT 12 13 CONECT 13 14 14 37 CONECT 14 15 38 CONECT 15 16 16 CONECT 16 17 CONECT 17 18 18 19 CONECT 19 20 CONECT 20 21 21 26 CONECT 21 22 39 CONECT 22 23 23 40 CONECT 23 24 25 CONECT 25 26 26 41 CONECT 27 28 42 43 CONECT 28 44 45 END