COMPND HMDB0007512 HETATM 1 C1 UNL 1 -13.087 2.888 1.859 1.00 0.00 C HETATM 2 C2 UNL 1 -12.483 2.346 0.548 1.00 0.00 C HETATM 3 C3 UNL 1 -13.578 2.252 -0.415 1.00 0.00 C HETATM 4 C4 UNL 1 -13.988 1.175 -0.973 1.00 0.00 C HETATM 5 C5 UNL 1 -13.560 -0.200 -0.857 1.00 0.00 C HETATM 6 C6 UNL 1 -12.532 -0.617 0.045 1.00 0.00 C HETATM 7 C7 UNL 1 -11.382 -1.146 -0.257 1.00 0.00 C HETATM 8 C8 UNL 1 -10.956 -1.401 -1.675 1.00 0.00 C HETATM 9 C9 UNL 1 -9.715 -0.630 -1.875 1.00 0.00 C HETATM 10 C10 UNL 1 -8.557 -1.165 -2.187 1.00 0.00 C HETATM 11 C11 UNL 1 -8.378 -2.591 -2.370 1.00 0.00 C HETATM 12 C12 UNL 1 -7.486 -3.273 -1.455 1.00 0.00 C HETATM 13 C13 UNL 1 -6.838 -2.800 -0.431 1.00 0.00 C HETATM 14 C14 UNL 1 -6.801 -1.447 0.128 1.00 0.00 C HETATM 15 C15 UNL 1 -5.346 -0.952 0.051 1.00 0.00 C HETATM 16 C16 UNL 1 -5.258 0.464 0.586 1.00 0.00 C HETATM 17 C17 UNL 1 -3.796 0.894 0.517 1.00 0.00 C HETATM 18 C18 UNL 1 -3.013 -0.025 1.374 1.00 0.00 C HETATM 19 O1 UNL 1 -2.993 0.255 2.622 1.00 0.00 O HETATM 20 O2 UNL 1 -2.329 -1.130 0.921 1.00 0.00 O HETATM 21 C19 UNL 1 -1.632 -1.905 1.897 1.00 0.00 C HETATM 22 C20 UNL 1 -2.284 -3.289 1.967 1.00 0.00 C HETATM 23 O3 UNL 1 -2.227 -3.948 0.741 1.00 0.00 O HETATM 24 C21 UNL 1 -0.207 -2.056 1.467 1.00 0.00 C HETATM 25 O4 UNL 1 0.366 -0.762 1.338 1.00 0.00 O HETATM 26 C22 UNL 1 1.727 -0.662 0.979 1.00 0.00 C HETATM 27 O5 UNL 1 2.347 -1.720 0.803 1.00 0.00 O HETATM 28 C23 UNL 1 2.354 0.648 0.830 1.00 0.00 C HETATM 29 C24 UNL 1 3.802 0.638 0.514 1.00 0.00 C HETATM 30 C25 UNL 1 4.173 -0.062 -0.782 1.00 0.00 C HETATM 31 C26 UNL 1 5.650 0.059 -0.906 1.00 0.00 C HETATM 32 C27 UNL 1 6.297 0.629 -1.894 1.00 0.00 C HETATM 33 C28 UNL 1 5.704 1.245 -3.047 1.00 0.00 C HETATM 34 C29 UNL 1 5.873 2.660 -3.328 1.00 0.00 C HETATM 35 C30 UNL 1 6.466 3.552 -2.647 1.00 0.00 C HETATM 36 C31 UNL 1 7.177 3.482 -1.356 1.00 0.00 C HETATM 37 C32 UNL 1 8.577 3.925 -1.559 1.00 0.00 C HETATM 38 C33 UNL 1 9.686 3.295 -1.280 1.00 0.00 C HETATM 39 C34 UNL 1 9.663 1.949 -0.663 1.00 0.00 C HETATM 40 C35 UNL 1 10.432 1.951 0.629 1.00 0.00 C HETATM 41 C36 UNL 1 11.480 1.186 0.818 1.00 0.00 C HETATM 42 C37 UNL 1 12.027 0.259 -0.168 1.00 0.00 C HETATM 43 C38 UNL 1 11.999 -1.187 0.342 1.00 0.00 C HETATM 44 C39 UNL 1 12.797 -1.363 1.593 1.00 0.00 C HETATM 45 C40 UNL 1 14.245 -1.033 1.440 1.00 0.00 C HETATM 46 C41 UNL 1 14.929 -1.896 0.401 1.00 0.00 C HETATM 47 H1 UNL 1 -13.451 1.999 2.448 1.00 0.00 H HETATM 48 H2 UNL 1 -13.924 3.545 1.611 1.00 0.00 H HETATM 49 H3 UNL 1 -12.346 3.423 2.453 1.00 0.00 H HETATM 50 H4 UNL 1 -11.886 1.501 0.782 1.00 0.00 H HETATM 51 H5 UNL 1 -11.821 3.235 0.227 1.00 0.00 H HETATM 52 H6 UNL 1 -14.121 3.214 -0.700 1.00 0.00 H HETATM 53 H7 UNL 1 -14.855 1.317 -1.703 1.00 0.00 H HETATM 54 H8 UNL 1 -13.411 -0.636 -1.899 1.00 0.00 H HETATM 55 H9 UNL 1 -14.561 -0.772 -0.594 1.00 0.00 H HETATM 56 H10 UNL 1 -12.735 -0.520 1.138 1.00 0.00 H HETATM 57 H11 UNL 1 -10.664 -1.430 0.540 1.00 0.00 H HETATM 58 H12 UNL 1 -11.672 -0.994 -2.422 1.00 0.00 H HETATM 59 H13 UNL 1 -10.861 -2.479 -1.853 1.00 0.00 H HETATM 60 H14 UNL 1 -9.788 0.460 -1.749 1.00 0.00 H HETATM 61 H15 UNL 1 -7.671 -0.477 -2.355 1.00 0.00 H HETATM 62 H16 UNL 1 -7.929 -2.703 -3.447 1.00 0.00 H HETATM 63 H17 UNL 1 -9.321 -3.176 -2.492 1.00 0.00 H HETATM 64 H18 UNL 1 -7.334 -4.392 -1.676 1.00 0.00 H HETATM 65 H19 UNL 1 -6.207 -3.589 0.096 1.00 0.00 H HETATM 66 H20 UNL 1 -6.915 -1.570 1.293 1.00 0.00 H HETATM 67 H21 UNL 1 -7.522 -0.720 -0.154 1.00 0.00 H HETATM 68 H22 UNL 1 -5.051 -1.021 -1.001 1.00 0.00 H HETATM 69 H23 UNL 1 -4.754 -1.633 0.688 1.00 0.00 H HETATM 70 H24 UNL 1 -5.851 1.170 -0.016 1.00 0.00 H HETATM 71 H25 UNL 1 -5.618 0.483 1.629 1.00 0.00 H HETATM 72 H26 UNL 1 -3.662 1.922 0.906 1.00 0.00 H HETATM 73 H27 UNL 1 -3.463 0.867 -0.537 1.00 0.00 H HETATM 74 H28 UNL 1 -1.743 -1.486 2.915 1.00 0.00 H HETATM 75 H29 UNL 1 -1.729 -3.887 2.714 1.00 0.00 H HETATM 76 H30 UNL 1 -3.351 -3.169 2.271 1.00 0.00 H HETATM 77 H31 UNL 1 -3.043 -3.778 0.203 1.00 0.00 H HETATM 78 H32 UNL 1 -0.149 -2.656 0.550 1.00 0.00 H HETATM 79 H33 UNL 1 0.335 -2.622 2.277 1.00 0.00 H HETATM 80 H34 UNL 1 2.230 1.228 1.792 1.00 0.00 H HETATM 81 H35 UNL 1 1.764 1.250 0.086 1.00 0.00 H HETATM 82 H36 UNL 1 4.201 1.666 0.494 1.00 0.00 H HETATM 83 H37 UNL 1 4.360 0.096 1.317 1.00 0.00 H HETATM 84 H38 UNL 1 3.604 0.309 -1.630 1.00 0.00 H HETATM 85 H39 UNL 1 3.984 -1.176 -0.688 1.00 0.00 H HETATM 86 H40 UNL 1 6.232 -0.374 -0.088 1.00 0.00 H HETATM 87 H41 UNL 1 7.401 0.588 -1.838 1.00 0.00 H HETATM 88 H42 UNL 1 4.582 1.031 -3.135 1.00 0.00 H HETATM 89 H43 UNL 1 6.074 0.694 -3.988 1.00 0.00 H HETATM 90 H44 UNL 1 5.405 3.039 -4.311 1.00 0.00 H HETATM 91 H45 UNL 1 6.466 4.609 -3.092 1.00 0.00 H HETATM 92 H46 UNL 1 7.001 2.624 -0.742 1.00 0.00 H HETATM 93 H47 UNL 1 6.714 4.351 -0.745 1.00 0.00 H HETATM 94 H48 UNL 1 8.735 4.940 -2.015 1.00 0.00 H HETATM 95 H49 UNL 1 10.677 3.768 -1.505 1.00 0.00 H HETATM 96 H50 UNL 1 8.584 1.751 -0.361 1.00 0.00 H HETATM 97 H51 UNL 1 9.940 1.124 -1.282 1.00 0.00 H HETATM 98 H52 UNL 1 10.106 2.605 1.425 1.00 0.00 H HETATM 99 H53 UNL 1 11.987 1.245 1.790 1.00 0.00 H HETATM 100 H54 UNL 1 11.621 0.308 -1.178 1.00 0.00 H HETATM 101 H55 UNL 1 13.147 0.445 -0.326 1.00 0.00 H HETATM 102 H56 UNL 1 12.403 -1.875 -0.430 1.00 0.00 H HETATM 103 H57 UNL 1 10.955 -1.523 0.526 1.00 0.00 H HETATM 104 H58 UNL 1 12.396 -0.701 2.393 1.00 0.00 H HETATM 105 H59 UNL 1 12.714 -2.416 1.910 1.00 0.00 H HETATM 106 H60 UNL 1 14.759 -1.233 2.403 1.00 0.00 H HETATM 107 H61 UNL 1 14.414 0.027 1.198 1.00 0.00 H HETATM 108 H62 UNL 1 15.971 -2.115 0.679 1.00 0.00 H HETATM 109 H63 UNL 1 14.379 -2.862 0.303 1.00 0.00 H HETATM 110 H64 UNL 1 14.923 -1.338 -0.575 1.00 0.00 H CONECT 1 2 47 48 49 CONECT 2 3 50 51 CONECT 3 4 4 52 CONECT 4 5 53 CONECT 5 6 54 55 CONECT 6 7 7 56 CONECT 7 8 57 CONECT 8 9 58 59 CONECT 9 10 10 60 CONECT 10 11 61 CONECT 11 12 62 63 CONECT 12 13 13 64 CONECT 13 14 65 CONECT 14 15 66 67 CONECT 15 16 68 69 CONECT 16 17 70 71 CONECT 17 18 72 73 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 24 74 CONECT 22 23 75 76 CONECT 23 77 CONECT 24 25 78 79 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 80 81 CONECT 29 30 82 83 CONECT 30 31 84 85 CONECT 31 32 32 86 CONECT 32 33 87 CONECT 33 34 88 89 CONECT 34 35 35 90 CONECT 35 36 91 CONECT 36 37 92 93 CONECT 37 38 38 94 CONECT 38 39 95 CONECT 39 40 96 97 CONECT 40 41 41 98 CONECT 41 42 99 CONECT 42 43 100 101 CONECT 43 44 102 103 CONECT 44 45 104 105 CONECT 45 46 106 107 CONECT 46 108 109 110 END