COMPND HMDB0011121 HETATM 1 C1 UNL 1 15.413 4.448 2.438 1.00 0.00 C HETATM 2 C2 UNL 1 14.244 3.463 2.516 1.00 0.00 C HETATM 3 C3 UNL 1 13.401 3.584 1.319 1.00 0.00 C HETATM 4 C4 UNL 1 13.144 2.597 0.464 1.00 0.00 C HETATM 5 C5 UNL 1 13.672 1.232 0.601 1.00 0.00 C HETATM 6 C6 UNL 1 12.501 0.219 0.725 1.00 0.00 C HETATM 7 C7 UNL 1 13.066 -1.148 0.865 1.00 0.00 C HETATM 8 O1 UNL 1 13.987 -1.400 1.656 1.00 0.00 O HETATM 9 C8 UNL 1 12.370 -2.074 -0.052 1.00 0.00 C HETATM 10 C9 UNL 1 11.833 -1.168 -1.096 1.00 0.00 C HETATM 11 C10 UNL 1 11.676 0.211 -0.502 1.00 0.00 C HETATM 12 C11 UNL 1 10.223 0.390 -0.206 1.00 0.00 C HETATM 13 C12 UNL 1 9.884 1.642 0.525 1.00 0.00 C HETATM 14 C13 UNL 1 8.421 1.832 0.687 1.00 0.00 C HETATM 15 C14 UNL 1 7.661 0.759 1.360 1.00 0.00 C HETATM 16 C15 UNL 1 6.695 0.128 0.688 1.00 0.00 C HETATM 17 C16 UNL 1 5.823 -0.929 1.107 1.00 0.00 C HETATM 18 O2 UNL 1 5.776 -1.464 2.208 1.00 0.00 O HETATM 19 S1 UNL 1 4.663 -1.505 -0.228 1.00 0.00 S HETATM 20 C17 UNL 1 5.086 -0.604 -1.716 1.00 0.00 C HETATM 21 C18 UNL 1 4.393 -0.901 -2.936 1.00 0.00 C HETATM 22 N1 UNL 1 2.984 -0.755 -2.983 1.00 0.00 N HETATM 23 C19 UNL 1 2.293 0.395 -2.517 1.00 0.00 C HETATM 24 O3 UNL 1 2.910 1.346 -1.919 1.00 0.00 O HETATM 25 C20 UNL 1 0.870 0.544 -2.709 1.00 0.00 C HETATM 26 C21 UNL 1 -0.014 0.682 -1.529 1.00 0.00 C HETATM 27 N2 UNL 1 -0.175 -0.506 -0.792 1.00 0.00 N HETATM 28 C22 UNL 1 -0.327 -1.640 -0.089 1.00 0.00 C HETATM 29 O4 UNL 1 0.476 -2.281 0.631 1.00 0.00 O HETATM 30 C23 UNL 1 -1.695 -2.325 -0.144 1.00 0.00 C HETATM 31 O5 UNL 1 -2.542 -1.643 -1.030 1.00 0.00 O HETATM 32 C24 UNL 1 -2.351 -2.404 1.185 1.00 0.00 C HETATM 33 C25 UNL 1 -1.597 -3.193 2.199 1.00 0.00 C HETATM 34 C26 UNL 1 -2.604 -1.012 1.748 1.00 0.00 C HETATM 35 C27 UNL 1 -3.711 -3.130 0.935 1.00 0.00 C HETATM 36 O6 UNL 1 -4.418 -2.353 0.005 1.00 0.00 O HETATM 37 P1 UNL 1 -5.847 -3.038 -0.512 1.00 0.00 P HETATM 38 O7 UNL 1 -6.596 -3.734 0.584 1.00 0.00 O HETATM 39 O8 UNL 1 -5.517 -4.231 -1.722 1.00 0.00 O HETATM 40 O9 UNL 1 -6.828 -1.880 -1.243 1.00 0.00 O HETATM 41 P2 UNL 1 -6.657 -0.342 -0.584 1.00 0.00 P HETATM 42 O10 UNL 1 -7.048 0.743 -1.573 1.00 0.00 O HETATM 43 O11 UNL 1 -5.102 -0.126 -0.020 1.00 0.00 O HETATM 44 O12 UNL 1 -7.724 -0.285 0.759 1.00 0.00 O HETATM 45 C28 UNL 1 -8.909 -0.868 0.309 1.00 0.00 C HETATM 46 C29 UNL 1 -9.986 -0.926 1.377 1.00 0.00 C HETATM 47 O13 UNL 1 -10.345 0.308 1.824 1.00 0.00 O HETATM 48 C30 UNL 1 -11.598 0.661 1.418 1.00 0.00 C HETATM 49 N3 UNL 1 -11.727 2.024 1.034 1.00 0.00 N HETATM 50 C31 UNL 1 -10.899 3.026 1.344 1.00 0.00 C HETATM 51 N4 UNL 1 -11.356 4.168 0.797 1.00 0.00 N HETATM 52 C32 UNL 1 -12.491 3.913 0.124 1.00 0.00 C HETATM 53 C33 UNL 1 -13.355 4.730 -0.609 1.00 0.00 C HETATM 54 N5 UNL 1 -13.148 6.113 -0.789 1.00 0.00 N HETATM 55 N6 UNL 1 -14.423 4.139 -1.160 1.00 0.00 N HETATM 56 C34 UNL 1 -14.653 2.816 -1.014 1.00 0.00 C HETATM 57 N7 UNL 1 -13.803 2.056 -0.302 1.00 0.00 N HETATM 58 C35 UNL 1 -12.719 2.553 0.280 1.00 0.00 C HETATM 59 C36 UNL 1 -12.010 -0.312 0.341 1.00 0.00 C HETATM 60 O14 UNL 1 -11.653 0.126 -0.931 1.00 0.00 O HETATM 61 C37 UNL 1 -11.197 -1.533 0.724 1.00 0.00 C HETATM 62 O15 UNL 1 -10.811 -2.239 -0.419 1.00 0.00 O HETATM 63 P3 UNL 1 -11.311 -3.829 -0.364 1.00 0.00 P HETATM 64 O16 UNL 1 -10.156 -4.773 -0.093 1.00 0.00 O HETATM 65 O17 UNL 1 -11.991 -4.210 -1.882 1.00 0.00 O HETATM 66 O18 UNL 1 -12.433 -4.074 0.883 1.00 0.00 O HETATM 67 H1 UNL 1 16.048 4.296 1.556 1.00 0.00 H HETATM 68 H2 UNL 1 15.027 5.511 2.357 1.00 0.00 H HETATM 69 H3 UNL 1 15.973 4.409 3.391 1.00 0.00 H HETATM 70 H4 UNL 1 13.663 3.741 3.418 1.00 0.00 H HETATM 71 H5 UNL 1 14.624 2.446 2.719 1.00 0.00 H HETATM 72 H6 UNL 1 12.922 4.557 1.074 1.00 0.00 H HETATM 73 H7 UNL 1 12.521 2.824 -0.402 1.00 0.00 H HETATM 74 H8 UNL 1 14.431 1.065 1.356 1.00 0.00 H HETATM 75 H9 UNL 1 14.151 0.913 -0.379 1.00 0.00 H HETATM 76 H10 UNL 1 11.950 0.405 1.678 1.00 0.00 H HETATM 77 H11 UNL 1 11.594 -2.662 0.476 1.00 0.00 H HETATM 78 H12 UNL 1 13.153 -2.783 -0.457 1.00 0.00 H HETATM 79 H13 UNL 1 10.838 -1.552 -1.430 1.00 0.00 H HETATM 80 H14 UNL 1 12.477 -1.157 -2.001 1.00 0.00 H HETATM 81 H15 UNL 1 12.028 0.988 -1.255 1.00 0.00 H HETATM 82 H16 UNL 1 9.860 -0.522 0.336 1.00 0.00 H HETATM 83 H17 UNL 1 9.638 0.410 -1.183 1.00 0.00 H HETATM 84 H18 UNL 1 10.422 1.697 1.476 1.00 0.00 H HETATM 85 H19 UNL 1 10.231 2.504 -0.132 1.00 0.00 H HETATM 86 H20 UNL 1 7.956 2.137 -0.290 1.00 0.00 H HETATM 87 H21 UNL 1 8.268 2.768 1.323 1.00 0.00 H HETATM 88 H22 UNL 1 7.813 0.431 2.365 1.00 0.00 H HETATM 89 H23 UNL 1 6.587 0.521 -0.341 1.00 0.00 H HETATM 90 H24 UNL 1 4.922 0.504 -1.470 1.00 0.00 H HETATM 91 H25 UNL 1 6.240 -0.668 -1.875 1.00 0.00 H HETATM 92 H26 UNL 1 4.792 -0.219 -3.772 1.00 0.00 H HETATM 93 H27 UNL 1 4.677 -1.963 -3.293 1.00 0.00 H HETATM 94 H28 UNL 1 2.360 -1.537 -3.389 1.00 0.00 H HETATM 95 H29 UNL 1 0.719 1.419 -3.435 1.00 0.00 H HETATM 96 H30 UNL 1 0.454 -0.323 -3.318 1.00 0.00 H HETATM 97 H31 UNL 1 -1.004 1.151 -1.826 1.00 0.00 H HETATM 98 H32 UNL 1 0.418 1.501 -0.864 1.00 0.00 H HETATM 99 H33 UNL 1 1.166 -0.510 -0.468 1.00 0.00 H HETATM 100 H34 UNL 1 -1.529 -3.333 -0.559 1.00 0.00 H HETATM 101 H35 UNL 1 -1.997 -1.042 -1.585 1.00 0.00 H HETATM 102 H36 UNL 1 -2.373 -3.655 2.881 1.00 0.00 H HETATM 103 H37 UNL 1 -0.988 -4.033 1.790 1.00 0.00 H HETATM 104 H38 UNL 1 -0.977 -2.526 2.860 1.00 0.00 H HETATM 105 H39 UNL 1 -3.643 -0.982 2.097 1.00 0.00 H HETATM 106 H40 UNL 1 -1.941 -0.766 2.590 1.00 0.00 H HETATM 107 H41 UNL 1 -2.490 -0.241 0.948 1.00 0.00 H HETATM 108 H42 UNL 1 -4.285 -3.212 1.866 1.00 0.00 H HETATM 109 H43 UNL 1 -3.510 -4.129 0.536 1.00 0.00 H HETATM 110 H44 UNL 1 -6.369 -4.436 -2.219 1.00 0.00 H HETATM 111 H45 UNL 1 -4.552 0.497 -0.559 1.00 0.00 H HETATM 112 H46 UNL 1 -8.679 -1.896 -0.091 1.00 0.00 H HETATM 113 H47 UNL 1 -9.244 -0.293 -0.571 1.00 0.00 H HETATM 114 H48 UNL 1 -9.640 -1.569 2.231 1.00 0.00 H HETATM 115 H49 UNL 1 -12.283 0.467 2.300 1.00 0.00 H HETATM 116 H50 UNL 1 -10.005 2.947 1.929 1.00 0.00 H HETATM 117 H51 UNL 1 -13.858 6.828 -0.522 1.00 0.00 H HETATM 118 H52 UNL 1 -12.257 6.442 -1.198 1.00 0.00 H HETATM 119 H53 UNL 1 -15.543 2.374 -1.494 1.00 0.00 H HETATM 120 H54 UNL 1 -13.084 -0.517 0.326 1.00 0.00 H HETATM 121 H55 UNL 1 -11.648 -0.675 -1.538 1.00 0.00 H HETATM 122 H56 UNL 1 -11.769 -2.182 1.439 1.00 0.00 H HETATM 123 H57 UNL 1 -12.755 -4.833 -1.805 1.00 0.00 H HETATM 124 H58 UNL 1 -13.241 -3.550 0.674 1.00 0.00 H CONECT 1 2 67 68 69 CONECT 2 3 70 71 CONECT 3 4 4 72 CONECT 4 5 73 CONECT 5 6 74 75 CONECT 6 7 11 76 CONECT 7 8 8 9 CONECT 9 10 77 78 CONECT 10 11 79 80 CONECT 11 12 81 CONECT 12 13 82 83 CONECT 13 14 84 85 CONECT 14 15 86 87 CONECT 15 16 16 88 CONECT 16 17 89 CONECT 17 18 18 19 CONECT 19 20 CONECT 20 21 90 91 CONECT 21 22 92 93 CONECT 22 23 94 CONECT 23 24 24 25 CONECT 25 26 95 96 CONECT 26 27 97 98 CONECT 27 28 99 CONECT 28 29 29 30 CONECT 30 31 32 100 CONECT 31 101 CONECT 32 33 34 35 CONECT 33 102 103 104 CONECT 34 105 106 107 CONECT 35 36 108 109 CONECT 36 37 CONECT 37 38 38 39 40 CONECT 39 110 CONECT 40 41 CONECT 41 42 42 43 44 CONECT 43 111 CONECT 44 45 CONECT 45 46 112 113 CONECT 46 47 61 114 CONECT 47 48 CONECT 48 49 59 115 CONECT 49 50 58 CONECT 50 51 51 116 CONECT 51 52 CONECT 52 53 53 58 CONECT 53 54 55 CONECT 54 117 118 CONECT 55 56 56 CONECT 56 57 119 CONECT 57 58 58 CONECT 59 60 61 120 CONECT 60 121 CONECT 61 62 122 CONECT 62 63 CONECT 63 64 64 65 66 CONECT 65 123 CONECT 66 124 END