COMPND HMDB0031611 HETATM 1 O1 UNL 1 4.459 -2.636 -3.113 1.00 0.00 O HETATM 2 C1 UNL 1 4.836 -2.395 -1.946 1.00 0.00 C HETATM 3 C2 UNL 1 6.107 -2.929 -1.488 1.00 0.00 C HETATM 4 C3 UNL 1 6.597 -2.733 -0.284 1.00 0.00 C HETATM 5 C4 UNL 1 7.863 -3.252 0.204 1.00 0.00 C HETATM 6 C5 UNL 1 8.255 -2.948 1.485 1.00 0.00 C HETATM 7 C6 UNL 1 9.439 -3.384 2.060 1.00 0.00 C HETATM 8 C7 UNL 1 10.253 -4.172 1.269 1.00 0.00 C HETATM 9 O2 UNL 1 11.454 -4.639 1.791 1.00 0.00 O HETATM 10 C8 UNL 1 9.878 -4.487 -0.012 1.00 0.00 C HETATM 11 O3 UNL 1 10.757 -5.292 -0.757 1.00 0.00 O HETATM 12 C9 UNL 1 8.695 -4.040 -0.560 1.00 0.00 C HETATM 13 O4 UNL 1 3.985 -1.619 -1.170 1.00 0.00 O HETATM 14 C10 UNL 1 2.744 -1.136 -1.709 1.00 0.00 C HETATM 15 C11 UNL 1 2.017 -0.351 -0.646 1.00 0.00 C HETATM 16 O5 UNL 1 0.808 0.132 -1.125 1.00 0.00 O HETATM 17 C12 UNL 1 0.088 0.710 -0.023 1.00 0.00 C HETATM 18 O6 UNL 1 -0.041 -0.234 0.973 1.00 0.00 O HETATM 19 C13 UNL 1 -1.086 -1.055 1.187 1.00 0.00 C HETATM 20 C14 UNL 1 -2.200 -0.972 0.341 1.00 0.00 C HETATM 21 C15 UNL 1 -3.253 -1.826 0.571 1.00 0.00 C HETATM 22 C16 UNL 1 -4.369 -1.739 -0.293 1.00 0.00 C HETATM 23 O7 UNL 1 -4.430 -0.886 -1.271 1.00 0.00 O HETATM 24 C17 UNL 1 -4.455 -0.023 -2.232 1.00 0.00 C HETATM 25 O8 UNL 1 -4.065 -0.433 -3.517 1.00 0.00 O HETATM 26 C18 UNL 1 -5.033 -0.951 -4.305 1.00 0.00 C HETATM 27 C19 UNL 1 -5.106 -0.290 -5.677 1.00 0.00 C HETATM 28 O9 UNL 1 -5.377 1.062 -5.607 1.00 0.00 O HETATM 29 C20 UNL 1 -6.411 -1.024 -3.754 1.00 0.00 C HETATM 30 O10 UNL 1 -7.280 -1.172 -4.861 1.00 0.00 O HETATM 31 C21 UNL 1 -6.860 0.185 -3.000 1.00 0.00 C HETATM 32 O11 UNL 1 -7.532 1.063 -3.876 1.00 0.00 O HETATM 33 C22 UNL 1 -5.724 0.843 -2.311 1.00 0.00 C HETATM 34 O12 UNL 1 -5.438 2.133 -2.712 1.00 0.00 O HETATM 35 C23 UNL 1 -5.409 -2.650 -0.005 1.00 0.00 C HETATM 36 C24 UNL 1 -5.307 -3.525 1.032 1.00 0.00 C HETATM 37 O13 UNL 1 -6.368 -4.419 1.284 1.00 0.00 O HETATM 38 C25 UNL 1 -4.179 -3.554 1.841 1.00 0.00 C HETATM 39 C26 UNL 1 -3.129 -2.691 1.611 1.00 0.00 C HETATM 40 O14 UNL 1 -2.083 -2.745 2.384 1.00 0.00 O1+ HETATM 41 C27 UNL 1 -1.013 -1.953 2.234 1.00 0.00 C HETATM 42 C28 UNL 1 0.097 -2.099 3.149 1.00 0.00 C HETATM 43 C29 UNL 1 0.014 -3.073 4.164 1.00 0.00 C HETATM 44 C30 UNL 1 0.990 -3.315 5.063 1.00 0.00 C HETATM 45 C31 UNL 1 2.181 -2.554 5.000 1.00 0.00 C HETATM 46 O15 UNL 1 3.145 -2.828 5.923 1.00 0.00 O HETATM 47 C32 UNL 1 2.296 -1.600 4.029 1.00 0.00 C HETATM 48 O16 UNL 1 3.440 -0.841 3.942 1.00 0.00 O HETATM 49 C33 UNL 1 1.245 -1.396 3.123 1.00 0.00 C HETATM 50 C34 UNL 1 0.817 1.976 0.376 1.00 0.00 C HETATM 51 O17 UNL 1 0.044 2.680 1.291 1.00 0.00 O HETATM 52 C35 UNL 1 -0.423 3.870 0.808 1.00 0.00 C HETATM 53 O18 UNL 1 -1.834 3.949 0.746 1.00 0.00 O HETATM 54 C36 UNL 1 -2.129 5.046 -0.062 1.00 0.00 C HETATM 55 C37 UNL 1 -3.629 5.149 -0.245 1.00 0.00 C HETATM 56 O19 UNL 1 -4.235 5.310 0.980 1.00 0.00 O HETATM 57 C38 UNL 1 -1.663 6.341 0.556 1.00 0.00 C HETATM 58 O20 UNL 1 -2.366 6.519 1.746 1.00 0.00 O HETATM 59 C39 UNL 1 -0.197 6.279 0.889 1.00 0.00 C HETATM 60 O21 UNL 1 0.516 6.217 -0.308 1.00 0.00 O HETATM 61 C40 UNL 1 0.037 5.001 1.691 1.00 0.00 C HETATM 62 O22 UNL 1 1.337 4.890 2.115 1.00 0.00 O HETATM 63 C41 UNL 1 2.238 1.782 0.730 1.00 0.00 C HETATM 64 O23 UNL 1 3.021 2.926 0.493 1.00 0.00 O HETATM 65 C42 UNL 1 2.875 0.632 0.052 1.00 0.00 C HETATM 66 O24 UNL 1 3.776 -0.015 0.935 1.00 0.00 O HETATM 67 H1 UNL 1 6.700 -3.526 -2.159 1.00 0.00 H HETATM 68 H2 UNL 1 5.984 -2.133 0.383 1.00 0.00 H HETATM 69 H3 UNL 1 7.624 -2.332 2.114 1.00 0.00 H HETATM 70 H4 UNL 1 9.705 -3.123 3.067 1.00 0.00 H HETATM 71 H5 UNL 1 11.755 -4.421 2.725 1.00 0.00 H HETATM 72 H6 UNL 1 10.543 -5.564 -1.709 1.00 0.00 H HETATM 73 H7 UNL 1 8.437 -4.314 -1.570 1.00 0.00 H HETATM 74 H8 UNL 1 2.974 -0.504 -2.568 1.00 0.00 H HETATM 75 H9 UNL 1 2.126 -2.034 -1.972 1.00 0.00 H HETATM 76 H10 UNL 1 1.714 -1.137 0.119 1.00 0.00 H HETATM 77 H11 UNL 1 -0.867 0.982 -0.465 1.00 0.00 H HETATM 78 H12 UNL 1 -2.276 -0.287 -0.479 1.00 0.00 H HETATM 79 H13 UNL 1 -3.650 0.795 -2.028 1.00 0.00 H HETATM 80 H14 UNL 1 -4.720 -2.016 -4.537 1.00 0.00 H HETATM 81 H15 UNL 1 -4.142 -0.414 -6.194 1.00 0.00 H HETATM 82 H16 UNL 1 -5.873 -0.829 -6.289 1.00 0.00 H HETATM 83 H17 UNL 1 -5.846 1.386 -6.424 1.00 0.00 H HETATM 84 H18 UNL 1 -6.589 -1.946 -3.147 1.00 0.00 H HETATM 85 H19 UNL 1 -8.205 -1.293 -4.549 1.00 0.00 H HETATM 86 H20 UNL 1 -7.667 -0.152 -2.278 1.00 0.00 H HETATM 87 H21 UNL 1 -8.399 1.351 -3.529 1.00 0.00 H HETATM 88 H22 UNL 1 -6.028 0.922 -1.214 1.00 0.00 H HETATM 89 H23 UNL 1 -5.700 2.800 -2.025 1.00 0.00 H HETATM 90 H24 UNL 1 -6.261 -2.584 -0.669 1.00 0.00 H HETATM 91 H25 UNL 1 -7.182 -4.388 0.690 1.00 0.00 H HETATM 92 H26 UNL 1 -4.126 -4.255 2.649 1.00 0.00 H HETATM 93 H27 UNL 1 -0.901 -3.649 4.201 1.00 0.00 H HETATM 94 H28 UNL 1 0.925 -4.072 5.852 1.00 0.00 H HETATM 95 H29 UNL 1 4.035 -2.418 6.047 1.00 0.00 H HETATM 96 H30 UNL 1 4.186 -0.998 4.601 1.00 0.00 H HETATM 97 H31 UNL 1 1.416 -0.625 2.400 1.00 0.00 H HETATM 98 H32 UNL 1 0.813 2.622 -0.556 1.00 0.00 H HETATM 99 H33 UNL 1 -0.073 4.092 -0.228 1.00 0.00 H HETATM 100 H34 UNL 1 -1.704 4.909 -1.087 1.00 0.00 H HETATM 101 H35 UNL 1 -4.045 4.315 -0.848 1.00 0.00 H HETATM 102 H36 UNL 1 -3.819 6.095 -0.840 1.00 0.00 H HETATM 103 H37 UNL 1 -4.849 6.058 0.971 1.00 0.00 H HETATM 104 H38 UNL 1 -1.869 7.180 -0.144 1.00 0.00 H HETATM 105 H39 UNL 1 -2.814 7.386 1.776 1.00 0.00 H HETATM 106 H40 UNL 1 0.073 7.189 1.478 1.00 0.00 H HETATM 107 H41 UNL 1 1.064 7.015 -0.488 1.00 0.00 H HETATM 108 H42 UNL 1 -0.684 5.024 2.557 1.00 0.00 H HETATM 109 H43 UNL 1 1.491 5.380 2.956 1.00 0.00 H HETATM 110 H44 UNL 1 2.286 1.569 1.842 1.00 0.00 H HETATM 111 H45 UNL 1 3.704 3.008 1.175 1.00 0.00 H HETATM 112 H46 UNL 1 3.577 1.046 -0.740 1.00 0.00 H HETATM 113 H47 UNL 1 3.476 -0.930 1.038 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 13 CONECT 3 4 4 67 CONECT 4 5 68 CONECT 5 6 6 12 CONECT 6 7 69 CONECT 7 8 8 70 CONECT 8 9 10 CONECT 9 71 CONECT 10 11 12 12 CONECT 11 72 CONECT 12 73 CONECT 13 14 CONECT 14 15 74 75 CONECT 15 16 65 76 CONECT 16 17 CONECT 17 18 50 77 CONECT 18 19 CONECT 19 20 20 41 CONECT 20 21 78 CONECT 21 22 22 39 CONECT 22 23 35 CONECT 23 24 CONECT 24 25 33 79 CONECT 25 26 CONECT 26 27 29 80 CONECT 27 28 81 82 CONECT 28 83 CONECT 29 30 31 84 CONECT 30 85 CONECT 31 32 33 86 CONECT 32 87 CONECT 33 34 88 CONECT 34 89 CONECT 35 36 36 90 CONECT 36 37 38 CONECT 37 91 CONECT 38 39 39 92 CONECT 39 40 CONECT 40 41 41 CONECT 41 42 CONECT 42 43 43 49 CONECT 43 44 93 CONECT 44 45 45 94 CONECT 45 46 47 CONECT 46 95 CONECT 47 48 49 49 CONECT 48 96 CONECT 49 97 CONECT 50 51 63 98 CONECT 51 52 CONECT 52 53 61 99 CONECT 53 54 CONECT 54 55 57 100 CONECT 55 56 101 102 CONECT 56 103 CONECT 57 58 59 104 CONECT 58 105 CONECT 59 60 61 106 CONECT 60 107 CONECT 61 62 108 CONECT 62 109 CONECT 63 64 65 110 CONECT 64 111 CONECT 65 66 112 CONECT 66 113 END