COMPND HMDB0014453 HETATM 1 C1 UNL 1 -3.816 0.817 -2.083 1.00 0.00 C HETATM 2 C2 UNL 1 -5.003 1.459 -1.388 1.00 0.00 C HETATM 3 C3 UNL 1 -5.986 0.523 -0.837 1.00 0.00 C HETATM 4 C4 UNL 1 -5.630 -0.468 0.202 1.00 0.00 C HETATM 5 C5 UNL 1 -5.156 -0.014 1.512 1.00 0.00 C HETATM 6 C6 UNL 1 -3.905 0.694 1.744 1.00 0.00 C HETATM 7 C7 UNL 1 -2.575 0.106 1.671 1.00 0.00 C HETATM 8 N1 UNL 1 -1.993 -0.592 0.653 1.00 0.00 N HETATM 9 C8 UNL 1 -2.277 -1.930 0.369 1.00 0.00 C HETATM 10 C9 UNL 1 -1.726 -2.500 -0.898 1.00 0.00 C HETATM 11 C10 UNL 1 -0.963 0.027 -0.113 1.00 0.00 C HETATM 12 C11 UNL 1 0.294 0.287 0.677 1.00 0.00 C HETATM 13 C12 UNL 1 0.865 -0.970 1.257 1.00 0.00 C HETATM 14 C13 UNL 1 2.138 -0.604 2.020 1.00 0.00 C HETATM 15 O1 UNL 1 2.704 -1.746 2.594 1.00 0.00 O HETATM 16 C14 UNL 1 3.068 -0.011 1.026 1.00 0.00 C HETATM 17 C15 UNL 1 3.339 1.324 0.979 1.00 0.00 C HETATM 18 C16 UNL 1 4.223 1.855 0.033 1.00 0.00 C HETATM 19 C17 UNL 1 4.846 1.030 -0.882 1.00 0.00 C HETATM 20 N2 UNL 1 5.754 1.528 -1.859 1.00 0.00 N HETATM 21 S1 UNL 1 7.239 0.741 -2.186 1.00 0.00 S HETATM 22 C18 UNL 1 8.227 0.739 -0.720 1.00 0.00 C HETATM 23 O2 UNL 1 7.027 -0.678 -2.695 1.00 0.00 O HETATM 24 O3 UNL 1 7.961 1.452 -3.315 1.00 0.00 O HETATM 25 C19 UNL 1 4.562 -0.314 -0.822 1.00 0.00 C HETATM 26 C20 UNL 1 3.689 -0.840 0.112 1.00 0.00 C HETATM 27 H1 UNL 1 -4.033 0.648 -3.176 1.00 0.00 H HETATM 28 H2 UNL 1 -3.461 -0.102 -1.603 1.00 0.00 H HETATM 29 H3 UNL 1 -2.995 1.572 -2.022 1.00 0.00 H HETATM 30 H4 UNL 1 -5.552 1.979 -2.270 1.00 0.00 H HETATM 31 H5 UNL 1 -4.712 2.329 -0.779 1.00 0.00 H HETATM 32 H6 UNL 1 -6.926 1.051 -0.504 1.00 0.00 H HETATM 33 H7 UNL 1 -6.371 -0.094 -1.721 1.00 0.00 H HETATM 34 H8 UNL 1 -6.604 -1.063 0.399 1.00 0.00 H HETATM 35 H9 UNL 1 -4.995 -1.246 -0.254 1.00 0.00 H HETATM 36 H10 UNL 1 -5.076 -0.979 2.158 1.00 0.00 H HETATM 37 H11 UNL 1 -6.030 0.484 2.070 1.00 0.00 H HETATM 38 H12 UNL 1 -4.021 1.107 2.848 1.00 0.00 H HETATM 39 H13 UNL 1 -3.851 1.697 1.207 1.00 0.00 H HETATM 40 H14 UNL 1 -1.845 0.985 1.923 1.00 0.00 H HETATM 41 H15 UNL 1 -2.366 -0.527 2.643 1.00 0.00 H HETATM 42 H16 UNL 1 -1.723 -2.529 1.206 1.00 0.00 H HETATM 43 H17 UNL 1 -3.303 -2.227 0.534 1.00 0.00 H HETATM 44 H18 UNL 1 -0.654 -2.759 -0.803 1.00 0.00 H HETATM 45 H19 UNL 1 -1.895 -1.897 -1.802 1.00 0.00 H HETATM 46 H20 UNL 1 -2.243 -3.483 -1.121 1.00 0.00 H HETATM 47 H21 UNL 1 -1.353 1.046 -0.401 1.00 0.00 H HETATM 48 H22 UNL 1 -0.685 -0.463 -1.040 1.00 0.00 H HETATM 49 H23 UNL 1 0.117 1.057 1.453 1.00 0.00 H HETATM 50 H24 UNL 1 1.048 0.764 -0.020 1.00 0.00 H HETATM 51 H25 UNL 1 1.057 -1.688 0.464 1.00 0.00 H HETATM 52 H26 UNL 1 0.204 -1.433 2.006 1.00 0.00 H HETATM 53 H27 UNL 1 1.959 0.129 2.816 1.00 0.00 H HETATM 54 H28 UNL 1 2.763 -2.503 1.985 1.00 0.00 H HETATM 55 H29 UNL 1 2.859 1.978 1.688 1.00 0.00 H HETATM 56 H30 UNL 1 4.451 2.909 -0.021 1.00 0.00 H HETATM 57 H31 UNL 1 5.515 2.391 -2.392 1.00 0.00 H HETATM 58 H32 UNL 1 7.641 1.025 0.179 1.00 0.00 H HETATM 59 H33 UNL 1 9.054 1.470 -0.811 1.00 0.00 H HETATM 60 H34 UNL 1 8.617 -0.294 -0.513 1.00 0.00 H HETATM 61 H35 UNL 1 5.038 -0.984 -1.532 1.00 0.00 H HETATM 62 H36 UNL 1 3.469 -1.901 0.154 1.00 0.00 H CONECT 1 2 27 28 29 CONECT 2 3 30 31 CONECT 3 4 32 33 CONECT 4 5 34 35 CONECT 5 6 36 37 CONECT 6 7 38 39 CONECT 7 8 40 41 CONECT 8 9 11 CONECT 9 10 42 43 CONECT 10 44 45 46 CONECT 11 12 47 48 CONECT 12 13 49 50 CONECT 13 14 51 52 CONECT 14 15 16 53 CONECT 15 54 CONECT 16 17 17 26 CONECT 17 18 55 CONECT 18 19 19 56 CONECT 19 20 25 CONECT 20 21 57 CONECT 21 22 23 23 24 CONECT 21 24 CONECT 22 58 59 60 CONECT 25 26 26 61 CONECT 26 62 END