COMPND HMDB0002204 HETATM 1 C1 UNL 1 -11.328 -2.958 1.146 1.00 0.00 C HETATM 2 C2 UNL 1 -12.041 -1.687 0.785 1.00 0.00 C HETATM 3 C3 UNL 1 -11.316 -0.613 0.356 1.00 0.00 C HETATM 4 C4 UNL 1 -9.871 -0.814 0.301 1.00 0.00 C HETATM 5 C5 UNL 1 -8.923 0.018 0.000 1.00 0.00 C HETATM 6 C6 UNL 1 -7.487 -0.342 -0.015 1.00 0.00 C HETATM 7 C7 UNL 1 -7.078 -1.704 0.348 1.00 0.00 C HETATM 8 C8 UNL 1 -6.576 0.590 -0.306 1.00 0.00 C HETATM 9 C9 UNL 1 -5.154 0.256 -0.336 1.00 0.00 C HETATM 10 C10 UNL 1 -4.179 1.107 -0.550 1.00 0.00 C HETATM 11 C11 UNL 1 -2.822 0.579 -0.538 1.00 0.00 C HETATM 12 C12 UNL 1 -2.595 -0.874 -0.440 1.00 0.00 C HETATM 13 C13 UNL 1 -1.815 1.418 -0.669 1.00 0.00 C HETATM 14 C14 UNL 1 -0.435 1.004 -0.659 1.00 0.00 C HETATM 15 C15 UNL 1 0.618 1.844 -0.744 1.00 0.00 C HETATM 16 C16 UNL 1 1.929 1.280 -0.711 1.00 0.00 C HETATM 17 C17 UNL 1 3.108 1.602 -0.704 1.00 0.00 C HETATM 18 C18 UNL 1 2.541 3.381 -0.757 1.00 0.00 C HETATM 19 C19 UNL 1 4.448 1.968 -0.697 1.00 0.00 C HETATM 20 C20 UNL 1 5.356 0.964 -0.511 1.00 0.00 C HETATM 21 C21 UNL 1 6.786 1.135 -0.453 1.00 0.00 C HETATM 22 C22 UNL 1 7.590 0.080 -0.260 1.00 0.00 C HETATM 23 C23 UNL 1 7.000 -1.242 -0.117 1.00 0.00 C HETATM 24 C24 UNL 1 9.054 0.258 -0.048 1.00 0.00 C HETATM 25 C25 UNL 1 9.864 -0.730 0.124 1.00 0.00 C HETATM 26 C26 UNL 1 11.283 -0.719 0.344 1.00 0.00 C HETATM 27 C27 UNL 1 11.842 -1.989 0.486 1.00 0.00 C HETATM 28 C28 UNL 1 10.974 -3.184 0.394 1.00 0.00 C HETATM 29 C29 UNL 1 13.262 -2.066 0.747 1.00 0.00 C HETATM 30 O1 UNL 1 13.965 -2.947 0.217 1.00 0.00 O HETATM 31 C30 UNL 1 13.811 -1.048 1.666 1.00 0.00 C HETATM 32 O2 UNL 1 15.209 -1.176 1.824 1.00 0.00 O HETATM 33 C31 UNL 1 13.455 0.298 1.162 1.00 0.00 C HETATM 34 C32 UNL 1 12.173 0.424 0.363 1.00 0.00 C HETATM 35 C33 UNL 1 12.591 0.661 -1.133 1.00 0.00 C HETATM 36 C34 UNL 1 11.554 1.720 0.801 1.00 0.00 C HETATM 37 C35 UNL 1 -12.072 0.564 -0.048 1.00 0.00 C HETATM 38 C36 UNL 1 -11.387 1.408 -1.153 1.00 0.00 C HETATM 39 C37 UNL 1 -12.237 1.491 1.136 1.00 0.00 C HETATM 40 C38 UNL 1 -13.472 0.288 -0.593 1.00 0.00 C HETATM 41 C39 UNL 1 -14.265 -0.778 0.021 1.00 0.00 C HETATM 42 O3 UNL 1 -15.370 -0.210 0.682 1.00 0.00 O HETATM 43 C40 UNL 1 -13.460 -1.551 0.986 1.00 0.00 C HETATM 44 O4 UNL 1 -14.009 -2.103 2.013 1.00 0.00 O HETATM 45 H1 UNL 1 -10.779 -3.398 0.295 1.00 0.00 H HETATM 46 H2 UNL 1 -10.623 -2.695 1.970 1.00 0.00 H HETATM 47 H3 UNL 1 -12.070 -3.675 1.564 1.00 0.00 H HETATM 48 H4 UNL 1 -9.493 -1.843 0.537 1.00 0.00 H HETATM 49 H5 UNL 1 -9.186 1.060 -0.220 1.00 0.00 H HETATM 50 H6 UNL 1 -7.006 -2.416 -0.485 1.00 0.00 H HETATM 51 H7 UNL 1 -6.111 -1.677 0.968 1.00 0.00 H HETATM 52 H8 UNL 1 -7.778 -2.178 1.103 1.00 0.00 H HETATM 53 H9 UNL 1 -6.980 1.576 -0.496 1.00 0.00 H HETATM 54 H10 UNL 1 -4.899 -0.786 -0.181 1.00 0.00 H HETATM 55 H11 UNL 1 -4.393 2.137 -0.721 1.00 0.00 H HETATM 56 H12 UNL 1 -1.618 -1.176 -0.801 1.00 0.00 H HETATM 57 H13 UNL 1 -3.315 -1.396 -1.164 1.00 0.00 H HETATM 58 H14 UNL 1 -2.832 -1.307 0.536 1.00 0.00 H HETATM 59 H15 UNL 1 -2.056 2.483 -0.795 1.00 0.00 H HETATM 60 H16 UNL 1 -0.206 -0.044 -0.573 1.00 0.00 H HETATM 61 H17 UNL 1 0.361 2.885 -0.830 1.00 0.00 H HETATM 62 H18 UNL 1 1.944 0.061 -0.707 1.00 0.00 H HETATM 63 H19 UNL 1 2.082 3.347 0.197 1.00 0.00 H HETATM 64 H20 UNL 1 3.544 3.748 -0.743 1.00 0.00 H HETATM 65 H21 UNL 1 2.114 3.300 -1.701 1.00 0.00 H HETATM 66 H22 UNL 1 4.934 2.905 -0.821 1.00 0.00 H HETATM 67 H23 UNL 1 4.893 -0.002 -0.418 1.00 0.00 H HETATM 68 H24 UNL 1 7.301 2.091 -0.557 1.00 0.00 H HETATM 69 H25 UNL 1 7.598 -1.975 0.488 1.00 0.00 H HETATM 70 H26 UNL 1 6.764 -1.713 -1.098 1.00 0.00 H HETATM 71 H27 UNL 1 6.034 -1.202 0.492 1.00 0.00 H HETATM 72 H28 UNL 1 9.416 1.261 -0.070 1.00 0.00 H HETATM 73 H29 UNL 1 9.341 -1.742 0.066 1.00 0.00 H HETATM 74 H30 UNL 1 10.499 -3.263 -0.610 1.00 0.00 H HETATM 75 H31 UNL 1 10.204 -3.218 1.194 1.00 0.00 H HETATM 76 H32 UNL 1 11.620 -4.085 0.548 1.00 0.00 H HETATM 77 H33 UNL 1 13.364 -1.123 2.706 1.00 0.00 H HETATM 78 H34 UNL 1 15.387 -0.661 2.732 1.00 0.00 H HETATM 79 H35 UNL 1 14.282 0.651 0.498 1.00 0.00 H HETATM 80 H36 UNL 1 13.381 1.039 2.014 1.00 0.00 H HETATM 81 H37 UNL 1 12.252 1.655 -1.474 1.00 0.00 H HETATM 82 H38 UNL 1 12.089 -0.091 -1.792 1.00 0.00 H HETATM 83 H39 UNL 1 13.683 0.598 -1.152 1.00 0.00 H HETATM 84 H40 UNL 1 11.238 2.318 -0.077 1.00 0.00 H HETATM 85 H41 UNL 1 10.807 1.690 1.573 1.00 0.00 H HETATM 86 H42 UNL 1 12.433 2.347 1.253 1.00 0.00 H HETATM 87 H43 UNL 1 -10.956 2.299 -0.701 1.00 0.00 H HETATM 88 H44 UNL 1 -10.738 0.833 -1.795 1.00 0.00 H HETATM 89 H45 UNL 1 -12.234 1.809 -1.803 1.00 0.00 H HETATM 90 H46 UNL 1 -11.334 2.118 1.181 1.00 0.00 H HETATM 91 H47 UNL 1 -13.170 2.087 1.053 1.00 0.00 H HETATM 92 H48 UNL 1 -12.324 0.869 2.060 1.00 0.00 H HETATM 93 H49 UNL 1 -13.380 0.090 -1.714 1.00 0.00 H HETATM 94 H50 UNL 1 -14.067 1.254 -0.580 1.00 0.00 H HETATM 95 H51 UNL 1 -14.642 -1.479 -0.776 1.00 0.00 H HETATM 96 H52 UNL 1 -15.900 -0.970 1.056 1.00 0.00 H CONECT 1 2 45 46 47 CONECT 2 3 3 43 CONECT 3 4 37 CONECT 4 5 5 48 CONECT 5 6 49 CONECT 6 7 8 8 CONECT 7 50 51 52 CONECT 8 9 53 CONECT 9 10 10 54 CONECT 10 11 55 CONECT 11 12 13 13 CONECT 12 56 57 58 CONECT 13 14 59 CONECT 14 15 15 60 CONECT 15 16 61 CONECT 16 17 17 62 CONECT 17 18 19 CONECT 18 63 64 65 CONECT 19 20 20 66 CONECT 20 21 67 CONECT 21 22 22 68 CONECT 22 23 24 CONECT 23 69 70 71 CONECT 24 25 25 72 CONECT 25 26 73 CONECT 26 27 27 34 CONECT 27 28 29 CONECT 28 74 75 76 CONECT 29 30 30 31 CONECT 31 32 33 77 CONECT 32 78 CONECT 33 34 79 80 CONECT 34 35 36 CONECT 35 81 82 83 CONECT 36 84 85 86 CONECT 37 38 39 40 CONECT 38 87 88 89 CONECT 39 90 91 92 CONECT 40 41 93 94 CONECT 41 42 43 95 CONECT 42 96 CONECT 43 44 44 END