COMPND HMDB0040801 HETATM 1 C1 UNL 1 10.940 0.267 0.802 1.00 0.00 C HETATM 2 O1 UNL 1 11.233 1.163 -0.258 1.00 0.00 O HETATM 3 C2 UNL 1 10.222 1.741 -0.978 1.00 0.00 C HETATM 4 C3 UNL 1 8.909 1.456 -0.685 1.00 0.00 C HETATM 5 C4 UNL 1 7.889 2.059 -1.431 1.00 0.00 C HETATM 6 C5 UNL 1 6.510 1.698 -1.060 1.00 0.00 C HETATM 7 C6 UNL 1 5.430 2.195 -1.610 1.00 0.00 C HETATM 8 C7 UNL 1 4.098 1.747 -1.145 1.00 0.00 C HETATM 9 O2 UNL 1 3.032 2.195 -1.613 1.00 0.00 O HETATM 10 O3 UNL 1 4.036 0.811 -0.169 1.00 0.00 O HETATM 11 C8 UNL 1 2.952 0.224 0.464 1.00 0.00 C HETATM 12 C9 UNL 1 2.960 -1.304 0.189 1.00 0.00 C HETATM 13 O4 UNL 1 2.014 -1.962 0.915 1.00 0.00 O HETATM 14 C10 UNL 1 0.937 -2.473 0.216 1.00 0.00 C HETATM 15 C11 UNL 1 -0.380 -2.133 0.852 1.00 0.00 C HETATM 16 O5 UNL 1 -1.434 -2.638 -0.013 1.00 0.00 O HETATM 17 C12 UNL 1 -2.548 -1.823 -0.185 1.00 0.00 C HETATM 18 C13 UNL 1 -3.724 -1.913 0.499 1.00 0.00 C HETATM 19 C14 UNL 1 -3.972 -2.921 1.498 1.00 0.00 C HETATM 20 C15 UNL 1 -5.067 -2.769 2.323 1.00 0.00 C HETATM 21 C16 UNL 1 -5.421 -3.717 3.261 1.00 0.00 C HETATM 22 C17 UNL 1 -4.657 -4.865 3.387 1.00 0.00 C HETATM 23 O6 UNL 1 -5.046 -5.812 4.354 1.00 0.00 O HETATM 24 C18 UNL 1 -3.575 -5.037 2.587 1.00 0.00 C HETATM 25 C19 UNL 1 -3.247 -4.051 1.644 1.00 0.00 C HETATM 26 O7 UNL 1 -4.670 -1.019 0.210 1.00 0.00 O HETATM 27 C20 UNL 1 -4.556 -0.070 -0.679 1.00 0.00 C HETATM 28 C21 UNL 1 -5.593 0.820 -0.911 1.00 0.00 C HETATM 29 C22 UNL 1 -5.554 1.848 -1.826 1.00 0.00 C HETATM 30 O8 UNL 1 -6.600 2.707 -2.018 1.00 0.00 O HETATM 31 C23 UNL 1 -6.745 3.753 -2.901 1.00 0.00 C HETATM 32 O9 UNL 1 -7.950 3.632 -3.554 1.00 0.00 O HETATM 33 C24 UNL 1 -9.072 3.696 -2.781 1.00 0.00 C HETATM 34 C25 UNL 1 -9.499 2.354 -2.225 1.00 0.00 C HETATM 35 O10 UNL 1 -10.651 2.465 -1.446 1.00 0.00 O HETATM 36 C26 UNL 1 -9.019 4.762 -1.729 1.00 0.00 C HETATM 37 O11 UNL 1 -8.889 4.210 -0.443 1.00 0.00 O HETATM 38 C27 UNL 1 -7.904 5.760 -1.954 1.00 0.00 C HETATM 39 O12 UNL 1 -8.195 6.608 -3.019 1.00 0.00 O HETATM 40 C28 UNL 1 -6.587 5.098 -2.215 1.00 0.00 C HETATM 41 O13 UNL 1 -5.849 4.917 -1.052 1.00 0.00 O HETATM 42 C29 UNL 1 -4.383 1.971 -2.547 1.00 0.00 C HETATM 43 C30 UNL 1 -3.312 1.086 -2.337 1.00 0.00 C HETATM 44 O14 UNL 1 -2.138 1.206 -3.059 1.00 0.00 O HETATM 45 C31 UNL 1 -3.400 0.076 -1.411 1.00 0.00 C HETATM 46 C32 UNL 1 -2.391 -0.819 -1.150 1.00 0.00 C HETATM 47 O15 UNL 1 -1.304 -0.716 -1.808 1.00 0.00 O HETATM 48 O16 UNL 1 -0.515 -2.617 2.072 1.00 0.00 O HETATM 49 C33 UNL 1 0.215 -3.621 2.530 1.00 0.00 C HETATM 50 C34 UNL 1 1.052 -3.233 3.772 1.00 0.00 C HETATM 51 O17 UNL 1 1.809 -4.300 4.229 1.00 0.00 O HETATM 52 C35 UNL 1 1.065 -4.446 1.652 1.00 0.00 C HETATM 53 O18 UNL 1 2.398 -4.462 2.113 1.00 0.00 O HETATM 54 C36 UNL 1 1.048 -3.981 0.222 1.00 0.00 C HETATM 55 O19 UNL 1 2.170 -4.416 -0.483 1.00 0.00 O HETATM 56 O20 UNL 1 4.201 -1.801 0.460 1.00 0.00 O HETATM 57 C37 UNL 1 4.680 -1.622 1.727 1.00 0.00 C HETATM 58 C38 UNL 1 6.175 -1.934 1.811 1.00 0.00 C HETATM 59 O21 UNL 1 6.438 -3.233 1.455 1.00 0.00 O HETATM 60 C39 UNL 1 4.366 -0.357 2.425 1.00 0.00 C HETATM 61 O22 UNL 1 4.154 -0.570 3.812 1.00 0.00 O HETATM 62 C40 UNL 1 3.169 0.416 1.955 1.00 0.00 C HETATM 63 O23 UNL 1 2.046 0.157 2.710 1.00 0.00 O HETATM 64 C41 UNL 1 8.182 2.924 -2.445 1.00 0.00 C HETATM 65 C42 UNL 1 9.501 3.201 -2.730 1.00 0.00 C HETATM 66 C43 UNL 1 10.529 2.610 -1.997 1.00 0.00 C HETATM 67 O24 UNL 1 11.847 2.906 -2.304 1.00 0.00 O HETATM 68 H1 UNL 1 10.574 -0.712 0.423 1.00 0.00 H HETATM 69 H2 UNL 1 10.171 0.682 1.478 1.00 0.00 H HETATM 70 H3 UNL 1 11.861 0.054 1.413 1.00 0.00 H HETATM 71 H4 UNL 1 8.650 0.758 0.128 1.00 0.00 H HETATM 72 H5 UNL 1 6.346 0.964 -0.271 1.00 0.00 H HETATM 73 H6 UNL 1 5.499 2.917 -2.391 1.00 0.00 H HETATM 74 H7 UNL 1 2.016 0.646 0.138 1.00 0.00 H HETATM 75 H8 UNL 1 2.729 -1.371 -0.878 1.00 0.00 H HETATM 76 H9 UNL 1 0.993 -2.203 -0.873 1.00 0.00 H HETATM 77 H10 UNL 1 -0.549 -1.000 0.819 1.00 0.00 H HETATM 78 H11 UNL 1 -5.661 -1.867 2.218 1.00 0.00 H HETATM 79 H12 UNL 1 -6.277 -3.606 3.905 1.00 0.00 H HETATM 80 H13 UNL 1 -4.529 -6.667 4.493 1.00 0.00 H HETATM 81 H14 UNL 1 -2.960 -5.919 2.659 1.00 0.00 H HETATM 82 H15 UNL 1 -2.393 -4.280 1.050 1.00 0.00 H HETATM 83 H16 UNL 1 -6.526 0.722 -0.336 1.00 0.00 H HETATM 84 H17 UNL 1 -5.938 3.710 -3.656 1.00 0.00 H HETATM 85 H18 UNL 1 -9.907 3.992 -3.489 1.00 0.00 H HETATM 86 H19 UNL 1 -9.750 1.639 -3.036 1.00 0.00 H HETATM 87 H20 UNL 1 -8.733 1.868 -1.608 1.00 0.00 H HETATM 88 H21 UNL 1 -10.439 2.472 -0.461 1.00 0.00 H HETATM 89 H22 UNL 1 -9.951 5.360 -1.713 1.00 0.00 H HETATM 90 H23 UNL 1 -9.514 4.611 0.180 1.00 0.00 H HETATM 91 H24 UNL 1 -7.809 6.386 -1.060 1.00 0.00 H HETATM 92 H25 UNL 1 -7.818 6.245 -3.844 1.00 0.00 H HETATM 93 H26 UNL 1 -5.993 5.784 -2.857 1.00 0.00 H HETATM 94 H27 UNL 1 -5.478 5.743 -0.693 1.00 0.00 H HETATM 95 H28 UNL 1 -4.231 2.731 -3.289 1.00 0.00 H HETATM 96 H29 UNL 1 -2.012 1.930 -3.760 1.00 0.00 H HETATM 97 H30 UNL 1 -0.528 -4.379 3.017 1.00 0.00 H HETATM 98 H31 UNL 1 0.323 -2.900 4.549 1.00 0.00 H HETATM 99 H32 UNL 1 1.756 -2.421 3.537 1.00 0.00 H HETATM 100 H33 UNL 1 1.357 -5.171 4.159 1.00 0.00 H HETATM 101 H34 UNL 1 0.724 -5.523 1.718 1.00 0.00 H HETATM 102 H35 UNL 1 2.960 -4.977 1.467 1.00 0.00 H HETATM 103 H36 UNL 1 0.117 -4.411 -0.241 1.00 0.00 H HETATM 104 H37 UNL 1 2.006 -4.182 -1.435 1.00 0.00 H HETATM 105 H38 UNL 1 4.209 -2.449 2.347 1.00 0.00 H HETATM 106 H39 UNL 1 6.789 -1.255 1.218 1.00 0.00 H HETATM 107 H40 UNL 1 6.478 -1.797 2.885 1.00 0.00 H HETATM 108 H41 UNL 1 5.747 -3.854 1.782 1.00 0.00 H HETATM 109 H42 UNL 1 5.291 0.280 2.399 1.00 0.00 H HETATM 110 H43 UNL 1 4.126 0.257 4.319 1.00 0.00 H HETATM 111 H44 UNL 1 3.398 1.499 2.082 1.00 0.00 H HETATM 112 H45 UNL 1 1.346 0.801 2.446 1.00 0.00 H HETATM 113 H46 UNL 1 7.362 3.373 -3.006 1.00 0.00 H HETATM 114 H47 UNL 1 9.759 3.885 -3.533 1.00 0.00 H HETATM 115 H48 UNL 1 12.049 3.532 -3.042 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 CONECT 3 4 4 66 CONECT 4 5 71 CONECT 5 6 64 64 CONECT 6 7 7 72 CONECT 7 8 73 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 62 74 CONECT 12 13 56 75 CONECT 13 14 CONECT 14 15 54 76 CONECT 15 16 48 77 CONECT 16 17 CONECT 17 18 18 46 CONECT 18 19 26 CONECT 19 20 20 25 CONECT 20 21 78 CONECT 21 22 22 79 CONECT 22 23 24 CONECT 23 80 CONECT 24 25 25 81 CONECT 25 82 CONECT 26 27 CONECT 27 28 28 45 CONECT 28 29 83 CONECT 29 30 42 42 CONECT 30 31 CONECT 31 32 40 84 CONECT 32 33 CONECT 33 34 36 85 CONECT 34 35 86 87 CONECT 35 88 CONECT 36 37 38 89 CONECT 37 90 CONECT 38 39 40 91 CONECT 39 92 CONECT 40 41 93 CONECT 41 94 CONECT 42 43 95 CONECT 43 44 45 45 CONECT 44 96 CONECT 45 46 CONECT 46 47 47 CONECT 48 49 CONECT 49 50 52 97 CONECT 50 51 98 99 CONECT 51 100 CONECT 52 53 54 101 CONECT 53 102 CONECT 54 55 103 CONECT 55 104 CONECT 56 57 CONECT 57 58 60 105 CONECT 58 59 106 107 CONECT 59 108 CONECT 60 61 62 109 CONECT 61 110 CONECT 62 63 111 CONECT 63 112 CONECT 64 65 113 CONECT 65 66 66 114 CONECT 66 67 CONECT 67 115 END