COMPND HMDB0112198 HETATM 1 C1 UNL 1 18.363 1.155 0.245 1.00 0.00 C HETATM 2 C2 UNL 1 17.005 0.532 0.539 1.00 0.00 C HETATM 3 C3 UNL 1 16.393 0.021 -0.748 1.00 0.00 C HETATM 4 C4 UNL 1 15.044 -0.617 -0.557 1.00 0.00 C HETATM 5 C5 UNL 1 14.094 0.386 0.031 1.00 0.00 C HETATM 6 C6 UNL 1 12.732 -0.230 0.220 1.00 0.00 C HETATM 7 O1 UNL 1 11.684 -0.001 -0.531 1.00 0.00 O HETATM 8 C7 UNL 1 10.640 -0.675 -0.127 1.00 0.00 C HETATM 9 C8 UNL 1 9.290 -0.687 -0.700 1.00 0.00 C HETATM 10 C9 UNL 1 8.958 0.026 -1.739 1.00 0.00 C HETATM 11 C10 UNL 1 7.636 0.093 -2.400 1.00 0.00 C HETATM 12 C11 UNL 1 7.165 1.554 -2.301 1.00 0.00 C HETATM 13 C12 UNL 1 7.014 1.979 -0.855 1.00 0.00 C HETATM 14 C13 UNL 1 5.960 1.114 -0.182 1.00 0.00 C HETATM 15 C14 UNL 1 5.774 1.495 1.263 1.00 0.00 C HETATM 16 C15 UNL 1 4.717 0.641 1.884 1.00 0.00 C HETATM 17 C16 UNL 1 3.399 0.809 1.202 1.00 0.00 C HETATM 18 C17 UNL 1 2.319 -0.033 1.829 1.00 0.00 C HETATM 19 C18 UNL 1 1.055 0.203 1.104 1.00 0.00 C HETATM 20 O2 UNL 1 1.043 0.975 0.131 1.00 0.00 O HETATM 21 O3 UNL 1 -0.164 -0.388 1.434 1.00 0.00 O HETATM 22 C19 UNL 1 -1.351 -0.124 0.706 1.00 0.00 C HETATM 23 C20 UNL 1 -2.253 0.654 1.623 1.00 0.00 C HETATM 24 C21 UNL 1 -3.704 0.388 1.491 1.00 0.00 C HETATM 25 C22 UNL 1 -4.045 0.147 0.038 1.00 0.00 C HETATM 26 C23 UNL 1 -3.567 1.271 -0.813 1.00 0.00 C HETATM 27 C24 UNL 1 -3.369 -1.138 -0.320 1.00 0.00 C HETATM 28 C25 UNL 1 -3.941 -2.107 -1.017 1.00 0.00 C HETATM 29 C26 UNL 1 -5.327 -2.078 -1.550 1.00 0.00 C HETATM 30 C27 UNL 1 -5.925 -0.732 -1.311 1.00 0.00 C HETATM 31 C28 UNL 1 -5.536 -0.098 -0.021 1.00 0.00 C HETATM 32 C29 UNL 1 -6.353 1.125 0.210 1.00 0.00 C HETATM 33 C30 UNL 1 -7.236 1.536 -0.925 1.00 0.00 C HETATM 34 C31 UNL 1 -8.144 0.489 -1.453 1.00 0.00 C HETATM 35 C32 UNL 1 -8.477 0.778 -2.917 1.00 0.00 C HETATM 36 C33 UNL 1 -9.394 0.254 -0.614 1.00 0.00 C HETATM 37 C34 UNL 1 -10.553 1.046 -0.998 1.00 0.00 C HETATM 38 C35 UNL 1 -10.353 2.554 -0.841 1.00 0.00 C HETATM 39 C36 UNL 1 -11.923 0.729 -0.517 1.00 0.00 C HETATM 40 C37 UNL 1 -12.536 -0.561 -0.898 1.00 0.00 C HETATM 41 C38 UNL 1 -13.976 -0.695 -0.368 1.00 0.00 C HETATM 42 C39 UNL 1 -13.978 -0.627 1.130 1.00 0.00 C HETATM 43 C40 UNL 1 -13.123 -1.750 1.726 1.00 0.00 C HETATM 44 C41 UNL 1 -15.423 -0.788 1.592 1.00 0.00 C HETATM 45 C42 UNL 1 -9.578 -1.217 -0.612 1.00 0.00 C HETATM 46 C43 UNL 1 -8.104 -1.706 -0.491 1.00 0.00 C HETATM 47 C44 UNL 1 -7.422 -0.838 -1.479 1.00 0.00 C HETATM 48 C45 UNL 1 -1.953 -1.355 0.135 1.00 0.00 C HETATM 49 C46 UNL 1 11.030 -1.400 0.969 1.00 0.00 C HETATM 50 C47 UNL 1 10.204 -2.329 1.794 1.00 0.00 C HETATM 51 C48 UNL 1 12.383 -1.129 1.214 1.00 0.00 C HETATM 52 C49 UNL 1 13.250 -1.678 2.289 1.00 0.00 C HETATM 53 H1 UNL 1 18.284 2.261 0.106 1.00 0.00 H HETATM 54 H2 UNL 1 19.075 1.012 1.084 1.00 0.00 H HETATM 55 H3 UNL 1 18.813 0.750 -0.673 1.00 0.00 H HETATM 56 H4 UNL 1 17.132 -0.307 1.251 1.00 0.00 H HETATM 57 H5 UNL 1 16.410 1.307 1.020 1.00 0.00 H HETATM 58 H6 UNL 1 17.085 -0.720 -1.207 1.00 0.00 H HETATM 59 H7 UNL 1 16.282 0.873 -1.431 1.00 0.00 H HETATM 60 H8 UNL 1 15.096 -1.556 0.031 1.00 0.00 H HETATM 61 H9 UNL 1 14.686 -0.912 -1.564 1.00 0.00 H HETATM 62 H10 UNL 1 14.002 1.212 -0.711 1.00 0.00 H HETATM 63 H11 UNL 1 14.441 0.826 0.972 1.00 0.00 H HETATM 64 H12 UNL 1 8.523 -1.304 -0.260 1.00 0.00 H HETATM 65 H13 UNL 1 9.742 0.652 -2.183 1.00 0.00 H HETATM 66 H14 UNL 1 6.896 -0.604 -2.010 1.00 0.00 H HETATM 67 H15 UNL 1 7.775 -0.075 -3.495 1.00 0.00 H HETATM 68 H16 UNL 1 6.246 1.737 -2.856 1.00 0.00 H HETATM 69 H17 UNL 1 7.961 2.197 -2.739 1.00 0.00 H HETATM 70 H18 UNL 1 7.981 1.790 -0.352 1.00 0.00 H HETATM 71 H19 UNL 1 6.764 3.036 -0.830 1.00 0.00 H HETATM 72 H20 UNL 1 6.258 0.049 -0.190 1.00 0.00 H HETATM 73 H21 UNL 1 5.050 1.235 -0.797 1.00 0.00 H HETATM 74 H22 UNL 1 6.747 1.279 1.782 1.00 0.00 H HETATM 75 H23 UNL 1 5.608 2.576 1.411 1.00 0.00 H HETATM 76 H24 UNL 1 4.566 0.870 2.961 1.00 0.00 H HETATM 77 H25 UNL 1 5.068 -0.425 1.794 1.00 0.00 H HETATM 78 H26 UNL 1 3.428 0.487 0.122 1.00 0.00 H HETATM 79 H27 UNL 1 3.083 1.865 1.245 1.00 0.00 H HETATM 80 H28 UNL 1 2.237 0.167 2.910 1.00 0.00 H HETATM 81 H29 UNL 1 2.620 -1.103 1.686 1.00 0.00 H HETATM 82 H30 UNL 1 -1.048 0.592 -0.109 1.00 0.00 H HETATM 83 H31 UNL 1 -1.984 0.448 2.706 1.00 0.00 H HETATM 84 H32 UNL 1 -2.079 1.756 1.532 1.00 0.00 H HETATM 85 H33 UNL 1 -4.057 -0.462 2.124 1.00 0.00 H HETATM 86 H34 UNL 1 -4.265 1.318 1.789 1.00 0.00 H HETATM 87 H35 UNL 1 -4.351 1.785 -1.408 1.00 0.00 H HETATM 88 H36 UNL 1 -2.952 2.021 -0.275 1.00 0.00 H HETATM 89 H37 UNL 1 -2.882 0.835 -1.601 1.00 0.00 H HETATM 90 H38 UNL 1 -3.318 -3.008 -1.209 1.00 0.00 H HETATM 91 H39 UNL 1 -5.941 -2.904 -1.112 1.00 0.00 H HETATM 92 H40 UNL 1 -5.255 -2.262 -2.646 1.00 0.00 H HETATM 93 H41 UNL 1 -5.572 -0.068 -2.145 1.00 0.00 H HETATM 94 H42 UNL 1 -5.746 -0.817 0.826 1.00 0.00 H HETATM 95 H43 UNL 1 -5.652 1.970 0.402 1.00 0.00 H HETATM 96 H44 UNL 1 -6.994 1.057 1.115 1.00 0.00 H HETATM 97 H45 UNL 1 -7.773 2.463 -0.561 1.00 0.00 H HETATM 98 H46 UNL 1 -6.663 1.935 -1.816 1.00 0.00 H HETATM 99 H47 UNL 1 -8.591 1.828 -3.157 1.00 0.00 H HETATM 100 H48 UNL 1 -9.254 0.090 -3.285 1.00 0.00 H HETATM 101 H49 UNL 1 -7.542 0.459 -3.473 1.00 0.00 H HETATM 102 H50 UNL 1 -9.140 0.581 0.465 1.00 0.00 H HETATM 103 H51 UNL 1 -10.668 0.937 -2.163 1.00 0.00 H HETATM 104 H52 UNL 1 -9.822 3.038 -1.639 1.00 0.00 H HETATM 105 H53 UNL 1 -10.000 2.791 0.182 1.00 0.00 H HETATM 106 H54 UNL 1 -11.398 2.994 -0.869 1.00 0.00 H HETATM 107 H55 UNL 1 -12.664 1.533 -0.849 1.00 0.00 H HETATM 108 H56 UNL 1 -11.983 0.861 0.621 1.00 0.00 H HETATM 109 H57 UNL 1 -12.034 -1.447 -0.490 1.00 0.00 H HETATM 110 H58 UNL 1 -12.675 -0.657 -2.018 1.00 0.00 H HETATM 111 H59 UNL 1 -14.641 0.029 -0.838 1.00 0.00 H HETATM 112 H60 UNL 1 -14.306 -1.717 -0.655 1.00 0.00 H HETATM 113 H61 UNL 1 -13.612 0.316 1.564 1.00 0.00 H HETATM 114 H62 UNL 1 -13.650 -2.130 2.626 1.00 0.00 H HETATM 115 H63 UNL 1 -12.150 -1.339 2.038 1.00 0.00 H HETATM 116 H64 UNL 1 -12.942 -2.540 0.974 1.00 0.00 H HETATM 117 H65 UNL 1 -16.140 -0.551 0.767 1.00 0.00 H HETATM 118 H66 UNL 1 -15.662 -0.120 2.446 1.00 0.00 H HETATM 119 H67 UNL 1 -15.586 -1.864 1.840 1.00 0.00 H HETATM 120 H68 UNL 1 -10.039 -1.601 0.335 1.00 0.00 H HETATM 121 H69 UNL 1 -9.931 -1.659 -1.530 1.00 0.00 H HETATM 122 H70 UNL 1 -7.831 -1.535 0.551 1.00 0.00 H HETATM 123 H71 UNL 1 -8.053 -2.790 -0.778 1.00 0.00 H HETATM 124 H72 UNL 1 -7.548 -1.360 -2.484 1.00 0.00 H HETATM 125 H73 UNL 1 -1.386 -1.646 -0.774 1.00 0.00 H HETATM 126 H74 UNL 1 -1.882 -2.172 0.872 1.00 0.00 H HETATM 127 H75 UNL 1 10.583 -3.348 1.571 1.00 0.00 H HETATM 128 H76 UNL 1 9.137 -2.233 1.553 1.00 0.00 H HETATM 129 H77 UNL 1 10.331 -2.122 2.882 1.00 0.00 H HETATM 130 H78 UNL 1 12.611 -1.804 3.189 1.00 0.00 H HETATM 131 H79 UNL 1 13.657 -2.674 2.039 1.00 0.00 H HETATM 132 H80 UNL 1 14.043 -0.955 2.583 1.00 0.00 H CONECT 1 2 53 54 55 CONECT 2 3 56 57 CONECT 3 4 58 59 CONECT 4 5 60 61 CONECT 5 6 62 63 CONECT 6 7 51 51 CONECT 7 8 CONECT 8 9 49 49 CONECT 9 10 10 64 CONECT 10 11 65 CONECT 11 12 66 67 CONECT 12 13 68 69 CONECT 13 14 70 71 CONECT 14 15 72 73 CONECT 15 16 74 75 CONECT 16 17 76 77 CONECT 17 18 78 79 CONECT 18 19 80 81 CONECT 19 20 20 21 CONECT 21 22 CONECT 22 23 48 82 CONECT 23 24 83 84 CONECT 24 25 85 86 CONECT 25 26 27 31 CONECT 26 87 88 89 CONECT 27 28 28 48 CONECT 28 29 90 CONECT 29 30 91 92 CONECT 30 31 47 93 CONECT 31 32 94 CONECT 32 33 95 96 CONECT 33 34 97 98 CONECT 34 35 36 47 CONECT 35 99 100 101 CONECT 36 37 45 102 CONECT 37 38 39 103 CONECT 38 104 105 106 CONECT 39 40 107 108 CONECT 40 41 109 110 CONECT 41 42 111 112 CONECT 42 43 44 113 CONECT 43 114 115 116 CONECT 44 117 118 119 CONECT 45 46 120 121 CONECT 46 47 122 123 CONECT 47 124 CONECT 48 125 126 CONECT 49 50 51 CONECT 50 127 128 129 CONECT 51 52 CONECT 52 130 131 132 END