COMPND HMDB0298192 HETATM 1 C1 UNL 1 -13.610 3.574 2.084 1.00 0.00 C HETATM 2 C2 UNL 1 -14.587 3.506 0.945 1.00 0.00 C HETATM 3 C3 UNL 1 -15.291 2.150 0.991 1.00 0.00 C HETATM 4 C4 UNL 1 -16.257 2.086 -0.142 1.00 0.00 C HETATM 5 C5 UNL 1 -15.648 2.217 -1.477 1.00 0.00 C HETATM 6 C6 UNL 1 -14.720 1.145 -1.861 1.00 0.00 C HETATM 7 O1 UNL 1 -14.217 1.375 -3.189 1.00 0.00 O HETATM 8 C7 UNL 1 -13.514 0.921 -1.049 1.00 0.00 C HETATM 9 C8 UNL 1 -13.072 -0.305 -0.746 1.00 0.00 C HETATM 10 C9 UNL 1 -11.876 -0.594 0.062 1.00 0.00 C HETATM 11 C10 UNL 1 -10.974 -1.654 -0.526 1.00 0.00 C HETATM 12 C11 UNL 1 -10.298 -1.238 -1.808 1.00 0.00 C HETATM 13 C12 UNL 1 -9.484 -0.043 -1.482 1.00 0.00 C HETATM 14 C13 UNL 1 -8.174 -0.011 -1.616 1.00 0.00 C HETATM 15 C14 UNL 1 -7.326 -1.106 -2.091 1.00 0.00 C HETATM 16 C15 UNL 1 -6.349 -1.515 -1.017 1.00 0.00 C HETATM 17 O2 UNL 1 -6.671 -2.439 -0.227 1.00 0.00 O HETATM 18 O3 UNL 1 -5.144 -0.888 -0.909 1.00 0.00 O HETATM 19 C16 UNL 1 -4.210 -1.255 0.086 1.00 0.00 C HETATM 20 C17 UNL 1 -3.768 -2.682 -0.161 1.00 0.00 C HETATM 21 O4 UNL 1 -2.912 -3.086 0.827 1.00 0.00 O HETATM 22 C18 UNL 1 -3.069 -2.665 -1.508 1.00 0.00 C HETATM 23 O5 UNL 1 -1.982 -1.802 -1.473 1.00 0.00 O HETATM 24 C19 UNL 1 -0.841 -1.976 -0.769 1.00 0.00 C HETATM 25 O6 UNL 1 -0.647 -2.992 -0.070 1.00 0.00 O HETATM 26 C20 UNL 1 0.239 -0.935 -0.806 1.00 0.00 C HETATM 27 C21 UNL 1 0.050 0.022 0.368 1.00 0.00 C HETATM 28 C22 UNL 1 0.099 -0.658 1.670 1.00 0.00 C HETATM 29 C23 UNL 1 1.315 -1.322 2.149 1.00 0.00 C HETATM 30 C24 UNL 1 2.512 -0.560 2.501 1.00 0.00 C HETATM 31 C25 UNL 1 3.291 0.259 1.583 1.00 0.00 C HETATM 32 C26 UNL 1 3.960 -0.389 0.421 1.00 0.00 C HETATM 33 C27 UNL 1 4.921 -1.481 0.851 1.00 0.00 C HETATM 34 C28 UNL 1 5.978 -1.015 1.775 1.00 0.00 C HETATM 35 C29 UNL 1 6.897 0.046 1.270 1.00 0.00 C HETATM 36 C30 UNL 1 7.634 -0.441 0.067 1.00 0.00 C HETATM 37 C31 UNL 1 8.583 0.633 -0.410 1.00 0.00 C HETATM 38 C32 UNL 1 9.604 1.009 0.642 1.00 0.00 C HETATM 39 C33 UNL 1 10.429 -0.151 1.082 1.00 0.00 C HETATM 40 C34 UNL 1 11.252 -0.804 0.027 1.00 0.00 C HETATM 41 C35 UNL 1 12.280 0.146 -0.571 1.00 0.00 C HETATM 42 C36 UNL 1 13.223 0.651 0.486 1.00 0.00 C HETATM 43 C37 UNL 1 14.227 1.594 -0.166 1.00 0.00 C HETATM 44 C38 UNL 1 15.028 0.920 -1.229 1.00 0.00 C HETATM 45 C39 UNL 1 16.014 1.874 -1.837 1.00 0.00 C HETATM 46 C40 UNL 1 16.965 2.382 -0.792 1.00 0.00 C HETATM 47 C41 UNL 1 17.952 3.330 -1.465 1.00 0.00 C HETATM 48 C42 UNL 1 17.655 1.238 -0.126 1.00 0.00 C HETATM 49 C43 UNL 1 18.439 0.406 -1.114 1.00 0.00 C HETATM 50 C44 UNL 1 -11.880 -2.829 -0.629 1.00 0.00 C HETATM 51 O7 UNL 1 -11.199 -4.047 -0.613 1.00 0.00 O HETATM 52 C45 UNL 1 -12.801 -2.704 0.576 1.00 0.00 C HETATM 53 C46 UNL 1 -12.407 -1.402 1.278 1.00 0.00 C HETATM 54 O8 UNL 1 -11.378 -1.706 2.151 1.00 0.00 O HETATM 55 H1 UNL 1 -13.599 4.637 2.435 1.00 0.00 H HETATM 56 H2 UNL 1 -13.966 2.892 2.893 1.00 0.00 H HETATM 57 H3 UNL 1 -12.595 3.305 1.739 1.00 0.00 H HETATM 58 H4 UNL 1 -15.431 4.252 1.086 1.00 0.00 H HETATM 59 H5 UNL 1 -14.053 3.672 0.015 1.00 0.00 H HETATM 60 H6 UNL 1 -14.558 1.348 1.006 1.00 0.00 H HETATM 61 H7 UNL 1 -15.881 2.097 1.968 1.00 0.00 H HETATM 62 H8 UNL 1 -17.033 2.918 -0.018 1.00 0.00 H HETATM 63 H9 UNL 1 -16.878 1.140 -0.058 1.00 0.00 H HETATM 64 H10 UNL 1 -15.104 3.197 -1.616 1.00 0.00 H HETATM 65 H11 UNL 1 -16.474 2.216 -2.254 1.00 0.00 H HETATM 66 H12 UNL 1 -15.293 0.176 -1.964 1.00 0.00 H HETATM 67 H13 UNL 1 -13.379 1.909 -3.136 1.00 0.00 H HETATM 68 H14 UNL 1 -12.927 1.739 -0.671 1.00 0.00 H HETATM 69 H15 UNL 1 -13.661 -1.123 -1.140 1.00 0.00 H HETATM 70 H16 UNL 1 -11.338 0.301 0.391 1.00 0.00 H HETATM 71 H17 UNL 1 -10.167 -1.804 0.245 1.00 0.00 H HETATM 72 H18 UNL 1 -9.789 -2.049 -2.304 1.00 0.00 H HETATM 73 H19 UNL 1 -11.065 -0.865 -2.557 1.00 0.00 H HETATM 74 H20 UNL 1 -9.992 0.837 -1.119 1.00 0.00 H HETATM 75 H21 UNL 1 -7.671 0.921 -1.347 1.00 0.00 H HETATM 76 H22 UNL 1 -7.827 -2.019 -2.387 1.00 0.00 H HETATM 77 H23 UNL 1 -6.744 -0.727 -2.981 1.00 0.00 H HETATM 78 H24 UNL 1 -4.722 -1.146 1.068 1.00 0.00 H HETATM 79 H25 UNL 1 -3.340 -0.611 -0.025 1.00 0.00 H HETATM 80 H26 UNL 1 -4.609 -3.407 -0.183 1.00 0.00 H HETATM 81 H27 UNL 1 -3.109 -3.943 1.247 1.00 0.00 H HETATM 82 H28 UNL 1 -3.778 -2.276 -2.291 1.00 0.00 H HETATM 83 H29 UNL 1 -2.731 -3.697 -1.788 1.00 0.00 H HETATM 84 H30 UNL 1 0.114 -0.342 -1.726 1.00 0.00 H HETATM 85 H31 UNL 1 1.205 -1.425 -0.821 1.00 0.00 H HETATM 86 H32 UNL 1 0.712 0.868 0.290 1.00 0.00 H HETATM 87 H33 UNL 1 -1.002 0.434 0.258 1.00 0.00 H HETATM 88 H34 UNL 1 -0.738 -1.423 1.725 1.00 0.00 H HETATM 89 H35 UNL 1 -0.228 0.105 2.445 1.00 0.00 H HETATM 90 H36 UNL 1 1.543 -2.200 1.464 1.00 0.00 H HETATM 91 H37 UNL 1 1.009 -1.883 3.104 1.00 0.00 H HETATM 92 H38 UNL 1 2.184 0.150 3.351 1.00 0.00 H HETATM 93 H39 UNL 1 3.253 -1.217 3.099 1.00 0.00 H HETATM 94 H40 UNL 1 2.789 1.177 1.201 1.00 0.00 H HETATM 95 H41 UNL 1 4.144 0.707 2.198 1.00 0.00 H HETATM 96 H42 UNL 1 3.351 -0.722 -0.400 1.00 0.00 H HETATM 97 H43 UNL 1 4.638 0.414 -0.020 1.00 0.00 H HETATM 98 H44 UNL 1 4.422 -2.367 1.240 1.00 0.00 H HETATM 99 H45 UNL 1 5.429 -1.801 -0.104 1.00 0.00 H HETATM 100 H46 UNL 1 6.634 -1.913 1.993 1.00 0.00 H HETATM 101 H47 UNL 1 5.593 -0.738 2.787 1.00 0.00 H HETATM 102 H48 UNL 1 7.579 0.327 2.112 1.00 0.00 H HETATM 103 H49 UNL 1 6.379 0.989 1.001 1.00 0.00 H HETATM 104 H50 UNL 1 6.930 -0.610 -0.792 1.00 0.00 H HETATM 105 H51 UNL 1 8.147 -1.405 0.220 1.00 0.00 H HETATM 106 H52 UNL 1 9.023 0.294 -1.349 1.00 0.00 H HETATM 107 H53 UNL 1 7.993 1.543 -0.632 1.00 0.00 H HETATM 108 H54 UNL 1 10.214 1.839 0.213 1.00 0.00 H HETATM 109 H55 UNL 1 9.081 1.444 1.501 1.00 0.00 H HETATM 110 H56 UNL 1 11.013 0.165 1.971 1.00 0.00 H HETATM 111 H57 UNL 1 9.708 -0.932 1.452 1.00 0.00 H HETATM 112 H58 UNL 1 10.607 -1.147 -0.787 1.00 0.00 H HETATM 113 H59 UNL 1 11.787 -1.655 0.468 1.00 0.00 H HETATM 114 H60 UNL 1 12.865 -0.475 -1.281 1.00 0.00 H HETATM 115 H61 UNL 1 11.819 0.963 -1.152 1.00 0.00 H HETATM 116 H62 UNL 1 13.828 -0.166 0.935 1.00 0.00 H HETATM 117 H63 UNL 1 12.722 1.164 1.322 1.00 0.00 H HETATM 118 H64 UNL 1 14.817 2.128 0.587 1.00 0.00 H HETATM 119 H65 UNL 1 13.587 2.368 -0.685 1.00 0.00 H HETATM 120 H66 UNL 1 14.335 0.635 -2.068 1.00 0.00 H HETATM 121 H67 UNL 1 15.519 -0.023 -0.867 1.00 0.00 H HETATM 122 H68 UNL 1 15.473 2.740 -2.294 1.00 0.00 H HETATM 123 H69 UNL 1 16.554 1.408 -2.695 1.00 0.00 H HETATM 124 H70 UNL 1 16.437 2.992 -0.034 1.00 0.00 H HETATM 125 H71 UNL 1 18.920 3.212 -0.938 1.00 0.00 H HETATM 126 H72 UNL 1 17.556 4.360 -1.402 1.00 0.00 H HETATM 127 H73 UNL 1 18.008 3.067 -2.546 1.00 0.00 H HETATM 128 H74 UNL 1 18.400 1.694 0.585 1.00 0.00 H HETATM 129 H75 UNL 1 16.936 0.598 0.394 1.00 0.00 H HETATM 130 H76 UNL 1 17.769 -0.274 -1.701 1.00 0.00 H HETATM 131 H77 UNL 1 18.891 1.075 -1.873 1.00 0.00 H HETATM 132 H78 UNL 1 19.183 -0.218 -0.620 1.00 0.00 H HETATM 133 H79 UNL 1 -12.502 -2.736 -1.536 1.00 0.00 H HETATM 134 H80 UNL 1 -10.259 -3.877 -0.325 1.00 0.00 H HETATM 135 H81 UNL 1 -13.862 -2.586 0.281 1.00 0.00 H HETATM 136 H82 UNL 1 -12.660 -3.570 1.255 1.00 0.00 H HETATM 137 H83 UNL 1 -13.234 -0.903 1.772 1.00 0.00 H HETATM 138 H84 UNL 1 -11.141 -0.931 2.725 1.00 0.00 H CONECT 1 2 55 56 57 CONECT 2 3 58 59 CONECT 3 4 60 61 CONECT 4 5 62 63 CONECT 5 6 64 65 CONECT 6 7 8 66 CONECT 7 67 CONECT 8 9 9 68 CONECT 9 10 69 CONECT 10 11 53 70 CONECT 11 12 50 71 CONECT 12 13 72 73 CONECT 13 14 14 74 CONECT 14 15 75 CONECT 15 16 76 77 CONECT 16 17 17 18 CONECT 18 19 CONECT 19 20 78 79 CONECT 20 21 22 80 CONECT 21 81 CONECT 22 23 82 83 CONECT 23 24 CONECT 24 25 25 26 CONECT 26 27 84 85 CONECT 27 28 86 87 CONECT 28 29 88 89 CONECT 29 30 90 91 CONECT 30 31 92 93 CONECT 31 32 94 95 CONECT 32 33 96 97 CONECT 33 34 98 99 CONECT 34 35 100 101 CONECT 35 36 102 103 CONECT 36 37 104 105 CONECT 37 38 106 107 CONECT 38 39 108 109 CONECT 39 40 110 111 CONECT 40 41 112 113 CONECT 41 42 114 115 CONECT 42 43 116 117 CONECT 43 44 118 119 CONECT 44 45 120 121 CONECT 45 46 122 123 CONECT 46 47 48 124 CONECT 47 125 126 127 CONECT 48 49 128 129 CONECT 49 130 131 132 CONECT 50 51 52 133 CONECT 51 134 CONECT 52 53 135 136 CONECT 53 54 137 CONECT 54 138 END