COMPND HMDB0041157 HETATM 1 C1 UNL 1 1.312 5.740 6.428 1.00 0.00 C HETATM 2 O1 UNL 1 0.203 5.511 7.279 1.00 0.00 O HETATM 3 C2 UNL 1 -0.462 4.292 7.267 1.00 0.00 C HETATM 4 C3 UNL 1 -0.084 3.243 6.436 1.00 0.00 C HETATM 5 C4 UNL 1 -0.745 2.041 6.430 1.00 0.00 C HETATM 6 C5 UNL 1 -0.402 0.922 5.573 1.00 0.00 C HETATM 7 C6 UNL 1 0.558 0.921 4.673 1.00 0.00 C HETATM 8 C7 UNL 1 0.855 -0.240 3.835 1.00 0.00 C HETATM 9 O2 UNL 1 0.163 -1.272 3.988 1.00 0.00 O HETATM 10 O3 UNL 1 1.812 -0.315 2.897 1.00 0.00 O HETATM 11 C8 UNL 1 2.242 -1.264 2.015 1.00 0.00 C HETATM 12 C9 UNL 1 2.158 -0.622 0.611 1.00 0.00 C HETATM 13 O4 UNL 1 0.872 -0.717 0.101 1.00 0.00 O HETATM 14 C10 UNL 1 0.060 0.332 0.260 1.00 0.00 C HETATM 15 C11 UNL 1 -0.235 1.071 -1.031 1.00 0.00 C HETATM 16 O5 UNL 1 0.716 1.143 -1.945 1.00 0.00 O HETATM 17 C12 UNL 1 1.638 1.595 -2.756 1.00 0.00 C HETATM 18 C13 UNL 1 2.296 0.602 -3.568 1.00 0.00 C HETATM 19 C14 UNL 1 3.280 0.984 -4.420 1.00 0.00 C HETATM 20 C15 UNL 1 3.952 0.065 -5.236 1.00 0.00 C HETATM 21 O6 UNL 1 3.690 -1.200 -5.252 1.00 0.00 O HETATM 22 C16 UNL 1 3.196 -2.386 -5.061 1.00 0.00 C HETATM 23 O7 UNL 1 2.404 -2.824 -6.198 1.00 0.00 O HETATM 24 C17 UNL 1 1.527 -3.770 -5.715 1.00 0.00 C HETATM 25 C18 UNL 1 0.706 -4.356 -6.851 1.00 0.00 C HETATM 26 O8 UNL 1 0.004 -3.270 -7.425 1.00 0.00 O HETATM 27 C19 UNL 1 2.270 -4.803 -4.936 1.00 0.00 C HETATM 28 O9 UNL 1 1.768 -6.083 -5.166 1.00 0.00 O HETATM 29 C20 UNL 1 3.750 -4.787 -5.182 1.00 0.00 C HETATM 30 O10 UNL 1 4.355 -5.664 -4.260 1.00 0.00 O HETATM 31 C21 UNL 1 4.322 -3.426 -4.973 1.00 0.00 C HETATM 32 O11 UNL 1 5.291 -3.147 -5.956 1.00 0.00 O HETATM 33 C22 UNL 1 4.975 0.583 -6.089 1.00 0.00 C HETATM 34 C23 UNL 1 5.306 1.889 -6.139 1.00 0.00 C HETATM 35 O12 UNL 1 6.320 2.379 -6.991 1.00 0.00 O HETATM 36 C24 UNL 1 4.635 2.778 -5.336 1.00 0.00 C HETATM 37 C25 UNL 1 3.621 2.308 -4.482 1.00 0.00 C HETATM 38 O13 UNL 1 3.008 3.179 -3.743 1.00 0.00 O1+ HETATM 39 C26 UNL 1 2.030 2.898 -2.884 1.00 0.00 C HETATM 40 C27 UNL 1 1.484 4.038 -2.174 1.00 0.00 C HETATM 41 C28 UNL 1 2.411 5.018 -1.783 1.00 0.00 C HETATM 42 C29 UNL 1 2.040 6.209 -1.236 1.00 0.00 C HETATM 43 C30 UNL 1 0.689 6.473 -1.054 1.00 0.00 C HETATM 44 O14 UNL 1 0.286 7.678 -0.498 1.00 0.00 O HETATM 45 C31 UNL 1 -0.235 5.525 -1.431 1.00 0.00 C HETATM 46 O15 UNL 1 -1.611 5.757 -1.260 1.00 0.00 O HETATM 47 C32 UNL 1 0.173 4.330 -1.983 1.00 0.00 C HETATM 48 O16 UNL 1 -1.401 0.580 -1.589 1.00 0.00 O HETATM 49 C33 UNL 1 -1.730 -0.718 -1.484 1.00 0.00 C HETATM 50 C34 UNL 1 -3.090 -0.921 -2.137 1.00 0.00 C HETATM 51 O17 UNL 1 -4.092 -0.221 -1.377 1.00 0.00 O HETATM 52 C35 UNL 1 -5.402 -0.214 -1.782 1.00 0.00 C HETATM 53 O18 UNL 1 -5.685 -0.814 -2.845 1.00 0.00 O HETATM 54 C36 UNL 1 -6.490 0.442 -1.054 1.00 0.00 C HETATM 55 C37 UNL 1 -6.319 1.075 0.079 1.00 0.00 C HETATM 56 C38 UNL 1 -7.377 1.736 0.829 1.00 0.00 C HETATM 57 C39 UNL 1 -8.688 1.816 0.420 1.00 0.00 C HETATM 58 C40 UNL 1 -9.677 2.437 1.209 1.00 0.00 C HETATM 59 C41 UNL 1 -9.359 2.992 2.430 1.00 0.00 C HETATM 60 O19 UNL 1 -10.297 3.618 3.247 1.00 0.00 O HETATM 61 C42 UNL 1 -8.053 2.912 2.837 1.00 0.00 C HETATM 62 C43 UNL 1 -7.088 2.311 2.075 1.00 0.00 C HETATM 63 C44 UNL 1 -1.907 -1.143 -0.028 1.00 0.00 C HETATM 64 O20 UNL 1 -1.170 -2.283 0.188 1.00 0.00 O HETATM 65 C45 UNL 1 -1.293 -0.040 0.847 1.00 0.00 C HETATM 66 O21 UNL 1 -2.102 1.087 0.756 1.00 0.00 O HETATM 67 O22 UNL 1 3.099 -1.087 -0.240 1.00 0.00 O HETATM 68 C46 UNL 1 3.301 -2.458 -0.115 1.00 0.00 C HETATM 69 C47 UNL 1 4.071 -3.102 -1.217 1.00 0.00 C HETATM 70 O23 UNL 1 4.176 -4.476 -0.858 1.00 0.00 O HETATM 71 C48 UNL 1 3.922 -2.804 1.208 1.00 0.00 C HETATM 72 O24 UNL 1 3.412 -3.991 1.666 1.00 0.00 O HETATM 73 C49 UNL 1 3.703 -1.638 2.191 1.00 0.00 C HETATM 74 O25 UNL 1 3.942 -2.219 3.434 1.00 0.00 O HETATM 75 C50 UNL 1 -1.813 1.906 7.287 1.00 0.00 C HETATM 76 C51 UNL 1 -2.234 2.900 8.129 1.00 0.00 C HETATM 77 O26 UNL 1 -3.292 2.785 8.984 1.00 0.00 O HETATM 78 C52 UNL 1 -4.137 1.709 9.194 1.00 0.00 C HETATM 79 C53 UNL 1 -1.543 4.090 8.103 1.00 0.00 C HETATM 80 O27 UNL 1 -1.948 5.135 8.952 1.00 0.00 O HETATM 81 H1 UNL 1 1.539 6.823 6.416 1.00 0.00 H HETATM 82 H2 UNL 1 2.171 5.146 6.844 1.00 0.00 H HETATM 83 H3 UNL 1 1.117 5.353 5.405 1.00 0.00 H HETATM 84 H4 UNL 1 0.755 3.389 5.784 1.00 0.00 H HETATM 85 H5 UNL 1 -0.956 -0.013 5.645 1.00 0.00 H HETATM 86 H6 UNL 1 1.140 1.832 4.557 1.00 0.00 H HETATM 87 H7 UNL 1 1.712 -2.214 1.935 1.00 0.00 H HETATM 88 H8 UNL 1 2.324 0.451 0.850 1.00 0.00 H HETATM 89 H9 UNL 1 0.483 1.139 0.927 1.00 0.00 H HETATM 90 H10 UNL 1 -0.503 2.152 -0.643 1.00 0.00 H HETATM 91 H11 UNL 1 1.996 -0.430 -3.485 1.00 0.00 H HETATM 92 H12 UNL 1 2.508 -2.587 -4.225 1.00 0.00 H HETATM 93 H13 UNL 1 0.786 -3.219 -5.082 1.00 0.00 H HETATM 94 H14 UNL 1 1.377 -4.726 -7.627 1.00 0.00 H HETATM 95 H15 UNL 1 -0.027 -5.068 -6.466 1.00 0.00 H HETATM 96 H16 UNL 1 -0.881 -3.554 -7.762 1.00 0.00 H HETATM 97 H17 UNL 1 2.104 -4.603 -3.854 1.00 0.00 H HETATM 98 H18 UNL 1 2.467 -6.625 -5.653 1.00 0.00 H HETATM 99 H19 UNL 1 4.003 -5.196 -6.187 1.00 0.00 H HETATM 100 H20 UNL 1 5.212 -5.285 -3.897 1.00 0.00 H HETATM 101 H21 UNL 1 4.854 -3.382 -4.015 1.00 0.00 H HETATM 102 H22 UNL 1 5.950 -2.499 -5.615 1.00 0.00 H HETATM 103 H23 UNL 1 5.495 -0.141 -6.724 1.00 0.00 H HETATM 104 H24 UNL 1 6.003 2.659 -7.908 1.00 0.00 H HETATM 105 H25 UNL 1 4.864 3.825 -5.349 1.00 0.00 H HETATM 106 H26 UNL 1 3.476 4.829 -1.917 1.00 0.00 H HETATM 107 H27 UNL 1 2.749 6.967 -0.936 1.00 0.00 H HETATM 108 H28 UNL 1 0.928 8.388 -0.215 1.00 0.00 H HETATM 109 H29 UNL 1 -1.902 6.657 -0.852 1.00 0.00 H HETATM 110 H30 UNL 1 -0.566 3.597 -2.324 1.00 0.00 H HETATM 111 H31 UNL 1 -1.015 -1.361 -1.991 1.00 0.00 H HETATM 112 H32 UNL 1 -3.040 -0.494 -3.152 1.00 0.00 H HETATM 113 H33 UNL 1 -3.310 -1.999 -2.131 1.00 0.00 H HETATM 114 H34 UNL 1 -7.491 0.409 -1.455 1.00 0.00 H HETATM 115 H35 UNL 1 -5.314 1.104 0.477 1.00 0.00 H HETATM 116 H36 UNL 1 -8.974 1.394 -0.528 1.00 0.00 H HETATM 117 H37 UNL 1 -10.687 2.483 0.860 1.00 0.00 H HETATM 118 H38 UNL 1 -11.260 3.702 2.990 1.00 0.00 H HETATM 119 H39 UNL 1 -7.804 3.358 3.814 1.00 0.00 H HETATM 120 H40 UNL 1 -6.056 2.250 2.399 1.00 0.00 H HETATM 121 H41 UNL 1 -2.949 -1.298 0.212 1.00 0.00 H HETATM 122 H42 UNL 1 -0.614 -2.573 -0.556 1.00 0.00 H HETATM 123 H43 UNL 1 -1.215 -0.312 1.897 1.00 0.00 H HETATM 124 H44 UNL 1 -2.000 1.680 1.550 1.00 0.00 H HETATM 125 H45 UNL 1 2.282 -2.908 -0.126 1.00 0.00 H HETATM 126 H46 UNL 1 3.462 -3.136 -2.163 1.00 0.00 H HETATM 127 H47 UNL 1 5.073 -2.692 -1.336 1.00 0.00 H HETATM 128 H48 UNL 1 4.027 -5.059 -1.628 1.00 0.00 H HETATM 129 H49 UNL 1 5.015 -2.898 1.086 1.00 0.00 H HETATM 130 H50 UNL 1 2.910 -3.955 2.500 1.00 0.00 H HETATM 131 H51 UNL 1 4.376 -0.825 1.923 1.00 0.00 H HETATM 132 H52 UNL 1 3.144 -2.231 4.019 1.00 0.00 H HETATM 133 H53 UNL 1 -2.348 0.971 7.294 1.00 0.00 H HETATM 134 H54 UNL 1 -3.663 0.744 9.411 1.00 0.00 H HETATM 135 H55 UNL 1 -4.851 1.881 10.041 1.00 0.00 H HETATM 136 H56 UNL 1 -4.798 1.509 8.300 1.00 0.00 H HETATM 137 H57 UNL 1 -2.742 4.988 9.568 1.00 0.00 H CONECT 1 2 81 82 83 CONECT 2 3 CONECT 3 4 4 79 CONECT 4 5 84 CONECT 5 6 75 75 CONECT 6 7 7 85 CONECT 7 8 86 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 73 87 CONECT 12 13 67 88 CONECT 13 14 CONECT 14 15 65 89 CONECT 15 16 48 90 CONECT 16 17 CONECT 17 18 18 39 CONECT 18 19 91 CONECT 19 20 20 37 CONECT 20 21 33 CONECT 21 22 CONECT 22 23 31 92 CONECT 23 24 CONECT 24 25 27 93 CONECT 25 26 94 95 CONECT 26 96 CONECT 27 28 29 97 CONECT 28 98 CONECT 29 30 31 99 CONECT 30 100 CONECT 31 32 101 CONECT 32 102 CONECT 33 34 34 103 CONECT 34 35 36 CONECT 35 104 CONECT 36 37 37 105 CONECT 37 38 CONECT 38 39 39 CONECT 39 40 CONECT 40 41 41 47 CONECT 41 42 106 CONECT 42 43 43 107 CONECT 43 44 45 CONECT 44 108 CONECT 45 46 47 47 CONECT 46 109 CONECT 47 110 CONECT 48 49 CONECT 49 50 63 111 CONECT 50 51 112 113 CONECT 51 52 CONECT 52 53 53 54 CONECT 54 55 55 114 CONECT 55 56 115 CONECT 56 57 57 62 CONECT 57 58 116 CONECT 58 59 59 117 CONECT 59 60 61 CONECT 60 118 CONECT 61 62 62 119 CONECT 62 120 CONECT 63 64 65 121 CONECT 64 122 CONECT 65 66 123 CONECT 66 124 CONECT 67 68 CONECT 68 69 71 125 CONECT 69 70 126 127 CONECT 70 128 CONECT 71 72 73 129 CONECT 72 130 CONECT 73 74 131 CONECT 74 132 CONECT 75 76 133 CONECT 76 77 79 79 CONECT 77 78 CONECT 78 134 135 136 CONECT 79 80 CONECT 80 137 END