COMPND HMDB0240216 HETATM 1 O1 UNL 1 5.669 -0.376 1.217 1.00 0.00 O HETATM 2 C1 UNL 1 5.485 -1.555 0.860 1.00 0.00 C HETATM 3 C2 UNL 1 6.599 -2.497 0.625 1.00 0.00 C HETATM 4 S1 UNL 1 8.188 -1.799 0.668 1.00 0.00 S HETATM 5 O2 UNL 1 9.283 -2.786 0.957 1.00 0.00 O HETATM 6 C3 UNL 1 8.581 -0.584 -0.514 1.00 0.00 C HETATM 7 C4 UNL 1 7.751 0.608 -0.495 1.00 0.00 C HETATM 8 C5 UNL 1 7.935 1.707 0.333 1.00 0.00 C HETATM 9 C6 UNL 1 6.946 2.592 0.019 1.00 0.00 C HETATM 10 C7 UNL 1 6.192 2.017 -0.982 1.00 0.00 C HETATM 11 O3 UNL 1 6.705 0.839 -1.257 1.00 0.00 O HETATM 12 N1 UNL 1 4.170 -2.045 0.663 1.00 0.00 N HETATM 13 C8 UNL 1 3.051 -1.123 0.901 1.00 0.00 C HETATM 14 C9 UNL 1 1.787 -1.843 0.641 1.00 0.00 C HETATM 15 C10 UNL 1 0.905 -1.467 -0.264 1.00 0.00 C HETATM 16 C11 UNL 1 1.014 -0.299 -1.150 1.00 0.00 C HETATM 17 O4 UNL 1 -0.062 0.620 -0.951 1.00 0.00 O HETATM 18 C12 UNL 1 -1.385 0.256 -1.153 1.00 0.00 C HETATM 19 C13 UNL 1 -2.431 1.136 -0.958 1.00 0.00 C HETATM 20 C14 UNL 1 -3.745 0.778 -1.158 1.00 0.00 C HETATM 21 C15 UNL 1 -4.808 1.751 -0.928 1.00 0.00 C HETATM 22 N2 UNL 1 -5.937 1.300 -0.230 1.00 0.00 N HETATM 23 C16 UNL 1 -5.775 0.779 1.070 1.00 0.00 C HETATM 24 C17 UNL 1 -6.974 0.040 1.596 1.00 0.00 C HETATM 25 C18 UNL 1 -8.267 0.727 1.318 1.00 0.00 C HETATM 26 C19 UNL 1 -8.295 1.373 -0.020 1.00 0.00 C HETATM 27 C20 UNL 1 -7.122 0.988 -0.917 1.00 0.00 C HETATM 28 C21 UNL 1 -4.013 -0.503 -1.568 1.00 0.00 C HETATM 29 C22 UNL 1 -2.947 -1.377 -1.760 1.00 0.00 C HETATM 30 N3 UNL 1 -1.656 -0.982 -1.550 1.00 0.00 N HETATM 31 H1 UNL 1 6.432 -2.990 -0.380 1.00 0.00 H HETATM 32 H2 UNL 1 6.500 -3.301 1.411 1.00 0.00 H HETATM 33 H3 UNL 1 9.679 -0.314 -0.426 1.00 0.00 H HETATM 34 H4 UNL 1 8.494 -1.078 -1.549 1.00 0.00 H HETATM 35 H5 UNL 1 8.733 1.776 1.065 1.00 0.00 H HETATM 36 H6 UNL 1 6.812 3.562 0.495 1.00 0.00 H HETATM 37 H7 UNL 1 5.343 2.490 -1.428 1.00 0.00 H HETATM 38 H8 UNL 1 3.988 -3.025 0.358 1.00 0.00 H HETATM 39 H9 UNL 1 3.106 -0.834 1.984 1.00 0.00 H HETATM 40 H10 UNL 1 3.240 -0.248 0.292 1.00 0.00 H HETATM 41 H11 UNL 1 1.580 -2.750 1.246 1.00 0.00 H HETATM 42 H12 UNL 1 0.012 -2.130 -0.322 1.00 0.00 H HETATM 43 H13 UNL 1 0.963 -0.705 -2.205 1.00 0.00 H HETATM 44 H14 UNL 1 1.984 0.203 -1.097 1.00 0.00 H HETATM 45 H15 UNL 1 -2.158 2.137 -0.634 1.00 0.00 H HETATM 46 H16 UNL 1 -4.410 2.650 -0.374 1.00 0.00 H HETATM 47 H17 UNL 1 -5.097 2.175 -1.929 1.00 0.00 H HETATM 48 H18 UNL 1 -4.909 0.071 1.170 1.00 0.00 H HETATM 49 H19 UNL 1 -5.544 1.607 1.769 1.00 0.00 H HETATM 50 H20 UNL 1 -7.042 -1.005 1.212 1.00 0.00 H HETATM 51 H21 UNL 1 -6.852 0.003 2.715 1.00 0.00 H HETATM 52 H22 UNL 1 -8.499 1.516 2.094 1.00 0.00 H HETATM 53 H23 UNL 1 -9.139 0.014 1.427 1.00 0.00 H HETATM 54 H24 UNL 1 -8.214 2.473 0.103 1.00 0.00 H HETATM 55 H25 UNL 1 -9.262 1.146 -0.531 1.00 0.00 H HETATM 56 H26 UNL 1 -7.226 1.660 -1.811 1.00 0.00 H HETATM 57 H27 UNL 1 -7.254 -0.082 -1.175 1.00 0.00 H HETATM 58 H28 UNL 1 -4.999 -0.888 -1.753 1.00 0.00 H HETATM 59 H29 UNL 1 -3.103 -2.406 -2.084 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 12 CONECT 3 4 31 32 CONECT 4 5 5 6 CONECT 6 7 33 34 CONECT 7 8 8 11 CONECT 8 9 35 CONECT 9 10 10 36 CONECT 10 11 37 CONECT 12 13 38 CONECT 13 14 39 40 CONECT 14 15 15 41 CONECT 15 16 42 CONECT 16 17 43 44 CONECT 17 18 CONECT 18 19 19 30 CONECT 19 20 45 CONECT 20 21 28 28 CONECT 21 22 46 47 CONECT 22 23 27 CONECT 23 24 48 49 CONECT 24 25 50 51 CONECT 25 26 52 53 CONECT 26 27 54 55 CONECT 27 56 57 CONECT 28 29 58 CONECT 29 30 30 59 END