COMPND HMDB0031424 HETATM 1 C1 UNL 1 9.258 1.104 -0.576 1.00 0.00 C HETATM 2 O1 UNL 1 9.469 1.469 0.781 1.00 0.00 O HETATM 3 C2 UNL 1 8.473 1.127 1.684 1.00 0.00 C HETATM 4 C3 UNL 1 7.329 0.473 1.317 1.00 0.00 C HETATM 5 C4 UNL 1 6.331 0.130 2.221 1.00 0.00 C HETATM 6 C5 UNL 1 5.127 -0.529 1.762 1.00 0.00 C HETATM 7 C6 UNL 1 4.118 -0.939 2.498 1.00 0.00 C HETATM 8 C7 UNL 1 2.953 -1.598 1.841 1.00 0.00 C HETATM 9 O2 UNL 1 2.019 -1.974 2.573 1.00 0.00 O HETATM 10 O3 UNL 1 2.899 -1.779 0.494 1.00 0.00 O HETATM 11 C8 UNL 1 1.841 -2.361 -0.245 1.00 0.00 C HETATM 12 C9 UNL 1 1.296 -1.310 -1.221 1.00 0.00 C HETATM 13 O4 UNL 1 0.949 -0.172 -0.489 1.00 0.00 O HETATM 14 C10 UNL 1 -0.351 0.220 -0.548 1.00 0.00 C HETATM 15 C11 UNL 1 -0.806 0.702 -1.912 1.00 0.00 C HETATM 16 O5 UNL 1 -2.127 1.092 -1.872 1.00 0.00 O HETATM 17 C12 UNL 1 -2.292 2.368 -1.249 1.00 0.00 C HETATM 18 O6 UNL 1 -3.720 2.422 -1.039 1.00 0.00 O HETATM 19 C13 UNL 1 -4.412 1.376 -0.476 1.00 0.00 C HETATM 20 C14 UNL 1 -4.597 1.275 0.860 1.00 0.00 C HETATM 21 C15 UNL 1 -4.140 2.183 1.900 1.00 0.00 C HETATM 22 C16 UNL 1 -3.665 3.418 1.695 1.00 0.00 C HETATM 23 C17 UNL 1 -3.192 4.216 2.758 1.00 0.00 C HETATM 24 C18 UNL 1 -3.215 3.716 4.059 1.00 0.00 C HETATM 25 O7 UNL 1 -2.750 4.499 5.124 1.00 0.00 O HETATM 26 C19 UNL 1 -3.698 2.453 4.288 1.00 0.00 C HETATM 27 O8 UNL 1 -3.731 1.923 5.592 1.00 0.00 O HETATM 28 C20 UNL 1 -4.212 0.623 5.862 1.00 0.00 C HETATM 29 C21 UNL 1 -4.150 1.702 3.238 1.00 0.00 C HETATM 30 O9 UNL 1 -5.291 0.181 1.239 1.00 0.00 O HETATM 31 C22 UNL 1 -5.760 -0.713 0.435 1.00 0.00 C HETATM 32 C23 UNL 1 -6.468 -1.812 0.873 1.00 0.00 C HETATM 33 C24 UNL 1 -6.982 -2.781 0.026 1.00 0.00 C HETATM 34 O10 UNL 1 -7.693 -3.872 0.542 1.00 0.00 O HETATM 35 C25 UNL 1 -6.815 -2.704 -1.321 1.00 0.00 C HETATM 36 O11 UNL 1 -7.290 -3.616 -2.253 1.00 0.00 O HETATM 37 C26 UNL 1 -8.550 -3.464 -2.888 1.00 0.00 C HETATM 38 C27 UNL 1 -6.097 -1.595 -1.792 1.00 0.00 C HETATM 39 O12 UNL 1 -5.881 -1.443 -3.167 1.00 0.00 O HETATM 40 C28 UNL 1 -5.586 -0.632 -0.943 1.00 0.00 C HETATM 41 C29 UNL 1 -4.890 0.446 -1.415 1.00 0.00 C HETATM 42 O13 UNL 1 -4.696 0.580 -2.645 1.00 0.00 O HETATM 43 C30 UNL 1 -1.759 3.450 -2.089 1.00 0.00 C HETATM 44 O14 UNL 1 -1.101 4.399 -1.325 1.00 0.00 O HETATM 45 C31 UNL 1 -0.742 2.852 -3.056 1.00 0.00 C HETATM 46 O15 UNL 1 -0.034 3.864 -3.678 1.00 0.00 O HETATM 47 C32 UNL 1 0.114 1.792 -2.423 1.00 0.00 C HETATM 48 O16 UNL 1 0.928 2.293 -1.411 1.00 0.00 O HETATM 49 O17 UNL 1 2.147 -1.021 -2.254 1.00 0.00 O HETATM 50 C33 UNL 1 2.750 -2.060 -2.897 1.00 0.00 C HETATM 51 C34 UNL 1 3.600 -1.647 -4.067 1.00 0.00 C HETATM 52 O18 UNL 1 4.631 -0.781 -3.744 1.00 0.00 O HETATM 53 C35 UNL 1 3.436 -3.027 -1.963 1.00 0.00 C HETATM 54 O19 UNL 1 3.888 -4.165 -2.644 1.00 0.00 O HETATM 55 C36 UNL 1 2.335 -3.530 -1.022 1.00 0.00 C HETATM 56 O20 UNL 1 2.954 -4.487 -0.208 1.00 0.00 O HETATM 57 C37 UNL 1 6.529 0.471 3.526 1.00 0.00 C HETATM 58 C38 UNL 1 7.700 1.143 3.921 1.00 0.00 C HETATM 59 C39 UNL 1 8.673 1.474 3.012 1.00 0.00 C HETATM 60 O21 UNL 1 9.857 2.146 3.370 1.00 0.00 O HETATM 61 H1 UNL 1 8.408 1.642 -1.048 1.00 0.00 H HETATM 62 H2 UNL 1 10.158 1.352 -1.145 1.00 0.00 H HETATM 63 H3 UNL 1 9.042 0.024 -0.637 1.00 0.00 H HETATM 64 H4 UNL 1 7.149 0.199 0.296 1.00 0.00 H HETATM 65 H5 UNL 1 4.999 -0.738 0.675 1.00 0.00 H HETATM 66 H6 UNL 1 4.165 -0.785 3.561 1.00 0.00 H HETATM 67 H7 UNL 1 1.041 -2.682 0.449 1.00 0.00 H HETATM 68 H8 UNL 1 0.384 -1.723 -1.664 1.00 0.00 H HETATM 69 H9 UNL 1 -0.623 0.950 0.230 1.00 0.00 H HETATM 70 H10 UNL 1 -0.969 -0.696 -0.284 1.00 0.00 H HETATM 71 H11 UNL 1 -0.724 -0.152 -2.605 1.00 0.00 H HETATM 72 H12 UNL 1 -1.856 2.323 -0.249 1.00 0.00 H HETATM 73 H13 UNL 1 -3.651 3.846 0.703 1.00 0.00 H HETATM 74 H14 UNL 1 -2.825 5.203 2.542 1.00 0.00 H HETATM 75 H15 UNL 1 -2.769 4.144 6.050 1.00 0.00 H HETATM 76 H16 UNL 1 -5.332 0.591 5.885 1.00 0.00 H HETATM 77 H17 UNL 1 -3.831 0.303 6.861 1.00 0.00 H HETATM 78 H18 UNL 1 -3.872 -0.138 5.141 1.00 0.00 H HETATM 79 H19 UNL 1 -4.529 0.705 3.419 1.00 0.00 H HETATM 80 H20 UNL 1 -6.635 -1.943 1.930 1.00 0.00 H HETATM 81 H21 UNL 1 -8.066 -4.570 -0.082 1.00 0.00 H HETATM 82 H22 UNL 1 -9.298 -3.007 -2.216 1.00 0.00 H HETATM 83 H23 UNL 1 -8.895 -4.450 -3.255 1.00 0.00 H HETATM 84 H24 UNL 1 -8.490 -2.785 -3.784 1.00 0.00 H HETATM 85 H25 UNL 1 -6.220 -2.094 -3.844 1.00 0.00 H HETATM 86 H26 UNL 1 -2.527 3.914 -2.766 1.00 0.00 H HETATM 87 H27 UNL 1 -0.627 3.916 -0.597 1.00 0.00 H HETATM 88 H28 UNL 1 -1.286 2.326 -3.900 1.00 0.00 H HETATM 89 H29 UNL 1 0.782 3.606 -4.129 1.00 0.00 H HETATM 90 H30 UNL 1 0.769 1.367 -3.201 1.00 0.00 H HETATM 91 H31 UNL 1 1.822 1.881 -1.358 1.00 0.00 H HETATM 92 H32 UNL 1 1.903 -2.662 -3.362 1.00 0.00 H HETATM 93 H33 UNL 1 3.994 -2.527 -4.584 1.00 0.00 H HETATM 94 H34 UNL 1 2.929 -1.115 -4.782 1.00 0.00 H HETATM 95 H35 UNL 1 4.336 0.161 -3.671 1.00 0.00 H HETATM 96 H36 UNL 1 4.284 -2.624 -1.422 1.00 0.00 H HETATM 97 H37 UNL 1 3.110 -4.701 -3.008 1.00 0.00 H HETATM 98 H38 UNL 1 1.555 -3.980 -1.684 1.00 0.00 H HETATM 99 H39 UNL 1 3.662 -4.978 -0.688 1.00 0.00 H HETATM 100 H40 UNL 1 5.774 0.224 4.274 1.00 0.00 H HETATM 101 H41 UNL 1 7.855 1.413 4.960 1.00 0.00 H HETATM 102 H42 UNL 1 9.994 2.394 4.331 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 CONECT 3 4 4 59 CONECT 4 5 64 CONECT 5 6 57 57 CONECT 6 7 7 65 CONECT 7 8 66 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 55 67 CONECT 12 13 49 68 CONECT 13 14 CONECT 14 15 69 70 CONECT 15 16 47 71 CONECT 16 17 CONECT 17 18 43 72 CONECT 18 19 CONECT 19 20 20 41 CONECT 20 21 30 CONECT 21 22 22 29 CONECT 22 23 73 CONECT 23 24 24 74 CONECT 24 25 26 CONECT 25 75 CONECT 26 27 29 29 CONECT 27 28 CONECT 28 76 77 78 CONECT 29 79 CONECT 30 31 CONECT 31 32 32 40 CONECT 32 33 80 CONECT 33 34 35 35 CONECT 34 81 CONECT 35 36 38 CONECT 36 37 CONECT 37 82 83 84 CONECT 38 39 40 40 CONECT 39 85 CONECT 40 41 CONECT 41 42 42 CONECT 43 44 45 86 CONECT 44 87 CONECT 45 46 47 88 CONECT 46 89 CONECT 47 48 90 CONECT 48 91 CONECT 49 50 CONECT 50 51 53 92 CONECT 51 52 93 94 CONECT 52 95 CONECT 53 54 55 96 CONECT 54 97 CONECT 55 56 98 CONECT 56 99 CONECT 57 58 100 CONECT 58 59 59 101 CONECT 59 60 CONECT 60 102 END