COMPND HMDB0033599 HETATM 1 C1 UNL 1 6.768 0.112 0.156 1.00 0.00 C HETATM 2 C2 UNL 1 6.084 0.913 1.253 1.00 0.00 C HETATM 3 C3 UNL 1 6.519 0.390 2.615 1.00 0.00 C HETATM 4 C4 UNL 1 4.578 0.719 1.087 1.00 0.00 C HETATM 5 C5 UNL 1 4.212 1.205 -0.297 1.00 0.00 C HETATM 6 O1 UNL 1 4.552 2.543 -0.404 1.00 0.00 O HETATM 7 C6 UNL 1 2.776 0.918 -0.610 1.00 0.00 C HETATM 8 O2 UNL 1 2.065 1.827 -1.064 1.00 0.00 O HETATM 9 N1 UNL 1 2.268 -0.358 -0.387 1.00 0.00 N HETATM 10 C7 UNL 1 0.888 -0.824 -0.639 1.00 0.00 C HETATM 11 C8 UNL 1 0.324 -1.074 0.709 1.00 0.00 C HETATM 12 O3 UNL 1 0.877 -2.075 1.308 1.00 0.00 O HETATM 13 N2 UNL 1 -0.685 -0.397 1.394 1.00 0.00 N HETATM 14 C9 UNL 1 -1.700 0.497 0.879 1.00 0.00 C HETATM 15 C10 UNL 1 -0.991 1.902 0.987 1.00 0.00 C HETATM 16 C11 UNL 1 -1.853 2.950 0.460 1.00 0.00 C HETATM 17 C12 UNL 1 -2.757 3.702 1.155 1.00 0.00 C HETATM 18 C13 UNL 1 -3.542 4.672 0.527 1.00 0.00 C HETATM 19 C14 UNL 1 -3.416 4.894 -0.833 1.00 0.00 C HETATM 20 C15 UNL 1 -2.519 4.155 -1.544 1.00 0.00 C HETATM 21 C16 UNL 1 -1.770 3.215 -0.899 1.00 0.00 C HETATM 22 C17 UNL 1 -2.909 0.581 1.767 1.00 0.00 C HETATM 23 O4 UNL 1 -2.472 1.028 2.937 1.00 0.00 O HETATM 24 N3 UNL 1 -4.243 0.326 1.638 1.00 0.00 N HETATM 25 C18 UNL 1 -5.177 -0.736 1.904 1.00 0.00 C HETATM 26 C19 UNL 1 -4.920 -1.571 3.095 1.00 0.00 C HETATM 27 O5 UNL 1 -3.961 -1.471 3.885 1.00 0.00 O HETATM 28 O6 UNL 1 -5.817 -2.573 3.391 1.00 0.00 O HETATM 29 C20 UNL 1 -5.347 -1.584 0.652 1.00 0.00 C HETATM 30 C21 UNL 1 -4.058 -2.017 0.038 1.00 0.00 C HETATM 31 C22 UNL 1 -3.668 -1.528 -1.171 1.00 0.00 C HETATM 32 C23 UNL 1 -2.357 -1.800 -1.710 1.00 0.00 C HETATM 33 C24 UNL 1 -1.485 -2.558 -0.999 1.00 0.00 C HETATM 34 C25 UNL 1 -1.874 -3.061 0.210 1.00 0.00 C HETATM 35 C26 UNL 1 -3.171 -2.792 0.740 1.00 0.00 C HETATM 36 O7 UNL 1 -0.190 -2.826 -1.468 1.00 0.00 O HETATM 37 C27 UNL 1 0.927 -2.031 -1.509 1.00 0.00 C HETATM 38 C28 UNL 1 1.071 -1.649 -2.991 1.00 0.00 C HETATM 39 C29 UNL 1 1.077 -2.982 -3.755 1.00 0.00 C HETATM 40 C30 UNL 1 2.266 -0.839 -3.303 1.00 0.00 C HETATM 41 H1 UNL 1 6.129 -0.692 -0.241 1.00 0.00 H HETATM 42 H2 UNL 1 6.963 0.823 -0.669 1.00 0.00 H HETATM 43 H3 UNL 1 7.732 -0.275 0.600 1.00 0.00 H HETATM 44 H4 UNL 1 6.397 1.948 1.173 1.00 0.00 H HETATM 45 H5 UNL 1 5.733 -0.260 3.074 1.00 0.00 H HETATM 46 H6 UNL 1 6.723 1.260 3.259 1.00 0.00 H HETATM 47 H7 UNL 1 7.476 -0.132 2.447 1.00 0.00 H HETATM 48 H8 UNL 1 4.261 -0.295 1.310 1.00 0.00 H HETATM 49 H9 UNL 1 4.077 1.453 1.791 1.00 0.00 H HETATM 50 H10 UNL 1 4.875 0.673 -1.054 1.00 0.00 H HETATM 51 H11 UNL 1 4.859 2.723 -1.343 1.00 0.00 H HETATM 52 H12 UNL 1 2.915 -1.102 -0.004 1.00 0.00 H HETATM 53 H13 UNL 1 0.334 -0.010 -1.121 1.00 0.00 H HETATM 54 H14 UNL 1 -0.760 -0.529 2.457 1.00 0.00 H HETATM 55 H15 UNL 1 -1.850 0.334 -0.157 1.00 0.00 H HETATM 56 H16 UNL 1 -0.857 2.016 2.089 1.00 0.00 H HETATM 57 H17 UNL 1 -0.020 1.881 0.530 1.00 0.00 H HETATM 58 H18 UNL 1 -2.899 3.589 2.196 1.00 0.00 H HETATM 59 H19 UNL 1 -4.262 5.278 1.054 1.00 0.00 H HETATM 60 H20 UNL 1 -4.024 5.646 -1.332 1.00 0.00 H HETATM 61 H21 UNL 1 -2.435 4.346 -2.618 1.00 0.00 H HETATM 62 H22 UNL 1 -1.066 2.650 -1.506 1.00 0.00 H HETATM 63 H23 UNL 1 -4.837 1.192 1.221 1.00 0.00 H HETATM 64 H24 UNL 1 -6.214 -0.320 2.113 1.00 0.00 H HETATM 65 H25 UNL 1 -5.785 -3.526 3.134 1.00 0.00 H HETATM 66 H26 UNL 1 -6.077 -1.046 0.055 1.00 0.00 H HETATM 67 H27 UNL 1 -6.015 -2.435 1.023 1.00 0.00 H HETATM 68 H28 UNL 1 -4.165 -0.898 -1.965 1.00 0.00 H HETATM 69 H29 UNL 1 -2.235 -1.326 -2.724 1.00 0.00 H HETATM 70 H30 UNL 1 -1.273 -3.722 0.902 1.00 0.00 H HETATM 71 H31 UNL 1 -3.217 -3.347 1.722 1.00 0.00 H HETATM 72 H32 UNL 1 1.817 -2.692 -1.275 1.00 0.00 H HETATM 73 H33 UNL 1 0.161 -1.097 -3.288 1.00 0.00 H HETATM 74 H34 UNL 1 0.947 -3.848 -3.093 1.00 0.00 H HETATM 75 H35 UNL 1 0.246 -3.016 -4.500 1.00 0.00 H HETATM 76 H36 UNL 1 2.068 -3.069 -4.245 1.00 0.00 H HETATM 77 H37 UNL 1 3.084 -1.132 -2.617 1.00 0.00 H HETATM 78 H38 UNL 1 2.685 -1.085 -4.332 1.00 0.00 H HETATM 79 H39 UNL 1 2.137 0.238 -3.272 1.00 0.00 H CONECT 1 2 41 42 43 CONECT 2 3 4 44 CONECT 3 45 46 47 CONECT 4 5 48 49 CONECT 5 6 7 50 CONECT 6 51 CONECT 7 8 8 9 CONECT 9 10 52 CONECT 10 11 37 53 CONECT 11 12 12 13 CONECT 13 14 54 CONECT 14 15 22 55 CONECT 15 16 56 57 CONECT 16 17 17 21 CONECT 17 18 58 CONECT 18 19 19 59 CONECT 19 20 60 CONECT 20 21 21 61 CONECT 21 62 CONECT 22 23 23 24 CONECT 24 25 63 CONECT 25 26 29 64 CONECT 26 27 27 28 CONECT 28 65 CONECT 29 30 66 67 CONECT 30 31 31 35 CONECT 31 32 68 CONECT 32 33 33 69 CONECT 33 34 36 CONECT 34 35 35 70 CONECT 35 71 CONECT 36 37 CONECT 37 38 72 CONECT 38 39 40 73 CONECT 39 74 75 76 CONECT 40 77 78 79 END