COMPND HMDB0300456 HETATM 1 C1 UNL 1 -16.931 -4.930 1.064 1.00 0.00 C HETATM 2 C2 UNL 1 -17.056 -3.498 1.496 1.00 0.00 C HETATM 3 C3 UNL 1 -16.216 -2.639 0.568 1.00 0.00 C HETATM 4 C4 UNL 1 -14.778 -3.045 0.624 1.00 0.00 C HETATM 5 C5 UNL 1 -13.946 -2.196 -0.315 1.00 0.00 C HETATM 6 C6 UNL 1 -14.020 -0.772 0.041 1.00 0.00 C HETATM 7 C7 UNL 1 -12.952 -0.106 0.382 1.00 0.00 C HETATM 8 C8 UNL 1 -11.568 -0.663 0.463 1.00 0.00 C HETATM 9 C9 UNL 1 -11.126 -0.446 1.852 1.00 0.00 C HETATM 10 C10 UNL 1 -10.075 0.249 2.151 1.00 0.00 C HETATM 11 C11 UNL 1 -9.254 0.863 1.147 1.00 0.00 C HETATM 12 C12 UNL 1 -8.155 1.580 1.420 1.00 0.00 C HETATM 13 C13 UNL 1 -7.369 2.174 0.355 1.00 0.00 C HETATM 14 C14 UNL 1 -6.297 2.870 0.622 1.00 0.00 C HETATM 15 C15 UNL 1 -5.478 3.488 -0.498 1.00 0.00 C HETATM 16 S1 UNL 1 -5.196 2.260 -1.748 1.00 0.00 S HETATM 17 C16 UNL 1 -4.097 0.932 -1.344 1.00 0.00 C HETATM 18 C17 UNL 1 -4.510 -0.021 -0.284 1.00 0.00 C HETATM 19 N1 UNL 1 -5.734 -0.730 -0.513 1.00 0.00 N HETATM 20 C18 UNL 1 -4.359 0.506 1.100 1.00 0.00 C HETATM 21 O1 UNL 1 -5.174 0.277 2.005 1.00 0.00 O HETATM 22 O2 UNL 1 -3.237 1.300 1.381 1.00 0.00 O HETATM 23 C19 UNL 1 -3.111 1.813 2.681 1.00 0.00 C HETATM 24 C20 UNL 1 -1.878 2.629 2.824 1.00 0.00 C HETATM 25 O3 UNL 1 -1.809 3.563 1.774 1.00 0.00 O HETATM 26 C21 UNL 1 -0.646 1.959 3.206 1.00 0.00 C HETATM 27 O4 UNL 1 0.024 1.189 2.312 1.00 0.00 O HETATM 28 C22 UNL 1 -0.193 -0.016 1.773 1.00 0.00 C HETATM 29 O5 UNL 1 -1.249 -0.644 2.148 1.00 0.00 O HETATM 30 C23 UNL 1 0.640 -0.745 0.785 1.00 0.00 C HETATM 31 C24 UNL 1 1.816 0.056 0.291 1.00 0.00 C HETATM 32 C25 UNL 1 2.661 -0.729 -0.698 1.00 0.00 C HETATM 33 C26 UNL 1 3.258 -1.983 -0.085 1.00 0.00 C HETATM 34 C27 UNL 1 4.167 -1.645 1.067 1.00 0.00 C HETATM 35 C28 UNL 1 5.352 -0.824 0.687 1.00 0.00 C HETATM 36 C29 UNL 1 6.247 -1.555 -0.266 1.00 0.00 C HETATM 37 C30 UNL 1 6.761 -2.812 0.405 1.00 0.00 C HETATM 38 C31 UNL 1 7.538 -2.544 1.650 1.00 0.00 C HETATM 39 C32 UNL 1 8.784 -1.724 1.443 1.00 0.00 C HETATM 40 C33 UNL 1 9.733 -2.481 0.560 1.00 0.00 C HETATM 41 C34 UNL 1 11.038 -1.713 0.312 1.00 0.00 C HETATM 42 C35 UNL 1 11.887 -2.635 -0.528 1.00 0.00 C HETATM 43 C36 UNL 1 13.232 -2.056 -0.891 1.00 0.00 C HETATM 44 C37 UNL 1 13.164 -0.804 -1.700 1.00 0.00 C HETATM 45 C38 UNL 1 14.542 -0.327 -2.036 1.00 0.00 C HETATM 46 C39 UNL 1 15.312 -0.001 -0.800 1.00 0.00 C HETATM 47 C40 UNL 1 16.691 0.486 -1.238 1.00 0.00 C HETATM 48 C41 UNL 1 17.468 0.836 -0.005 1.00 0.00 C HETATM 49 C42 UNL 1 17.602 -0.399 0.882 1.00 0.00 C HETATM 50 C43 UNL 1 18.872 1.255 -0.458 1.00 0.00 C HETATM 51 C44 UNL 1 -6.120 4.756 -0.951 1.00 0.00 C HETATM 52 O6 UNL 1 -6.206 5.693 0.112 1.00 0.00 O HETATM 53 C45 UNL 1 -5.564 5.435 -2.138 1.00 0.00 C HETATM 54 C46 UNL 1 -5.564 4.685 -3.421 1.00 0.00 C HETATM 55 C47 UNL 1 -6.942 4.234 -3.854 1.00 0.00 C HETATM 56 C48 UNL 1 -6.807 3.482 -5.162 1.00 0.00 C HETATM 57 O7 UNL 1 -5.664 3.427 -5.674 1.00 0.00 O HETATM 58 O8 UNL 1 -7.864 2.881 -5.780 1.00 0.00 O HETATM 59 H1 UNL 1 -16.560 -4.959 0.014 1.00 0.00 H HETATM 60 H2 UNL 1 -17.927 -5.443 1.037 1.00 0.00 H HETATM 61 H3 UNL 1 -16.248 -5.444 1.766 1.00 0.00 H HETATM 62 H4 UNL 1 -16.759 -3.391 2.545 1.00 0.00 H HETATM 63 H5 UNL 1 -18.130 -3.199 1.379 1.00 0.00 H HETATM 64 H6 UNL 1 -16.612 -2.691 -0.466 1.00 0.00 H HETATM 65 H7 UNL 1 -16.298 -1.577 0.883 1.00 0.00 H HETATM 66 H8 UNL 1 -14.432 -2.915 1.685 1.00 0.00 H HETATM 67 H9 UNL 1 -14.611 -4.100 0.337 1.00 0.00 H HETATM 68 H10 UNL 1 -14.490 -2.263 -1.334 1.00 0.00 H HETATM 69 H11 UNL 1 -12.967 -2.603 -0.528 1.00 0.00 H HETATM 70 H12 UNL 1 -15.019 -0.305 -0.001 1.00 0.00 H HETATM 71 H13 UNL 1 -13.081 0.954 0.629 1.00 0.00 H HETATM 72 H14 UNL 1 -10.938 -0.260 -0.326 1.00 0.00 H HETATM 73 H15 UNL 1 -11.535 -1.771 0.326 1.00 0.00 H HETATM 74 H16 UNL 1 -11.724 -0.894 2.648 1.00 0.00 H HETATM 75 H17 UNL 1 -9.768 0.394 3.198 1.00 0.00 H HETATM 76 H18 UNL 1 -9.479 0.785 0.105 1.00 0.00 H HETATM 77 H19 UNL 1 -7.896 1.685 2.458 1.00 0.00 H HETATM 78 H20 UNL 1 -7.669 2.043 -0.684 1.00 0.00 H HETATM 79 H21 UNL 1 -5.996 2.999 1.648 1.00 0.00 H HETATM 80 H22 UNL 1 -4.508 3.787 -0.005 1.00 0.00 H HETATM 81 H23 UNL 1 -3.951 0.321 -2.293 1.00 0.00 H HETATM 82 H24 UNL 1 -3.058 1.268 -1.090 1.00 0.00 H HETATM 83 H25 UNL 1 -3.711 -0.854 -0.324 1.00 0.00 H HETATM 84 H26 UNL 1 -5.603 -1.524 -1.168 1.00 0.00 H HETATM 85 H27 UNL 1 -6.082 -1.127 0.386 1.00 0.00 H HETATM 86 H28 UNL 1 -3.105 0.928 3.377 1.00 0.00 H HETATM 87 H29 UNL 1 -4.038 2.381 2.978 1.00 0.00 H HETATM 88 H30 UNL 1 -2.121 3.363 3.740 1.00 0.00 H HETATM 89 H31 UNL 1 -1.212 3.217 1.051 1.00 0.00 H HETATM 90 H32 UNL 1 0.044 2.725 3.707 1.00 0.00 H HETATM 91 H33 UNL 1 -0.950 1.293 4.125 1.00 0.00 H HETATM 92 H34 UNL 1 0.003 -1.040 -0.094 1.00 0.00 H HETATM 93 H35 UNL 1 1.031 -1.684 1.246 1.00 0.00 H HETATM 94 H36 UNL 1 2.375 0.437 1.145 1.00 0.00 H HETATM 95 H37 UNL 1 1.445 0.956 -0.285 1.00 0.00 H HETATM 96 H38 UNL 1 1.979 -1.053 -1.505 1.00 0.00 H HETATM 97 H39 UNL 1 3.429 -0.084 -1.157 1.00 0.00 H HETATM 98 H40 UNL 1 3.873 -2.447 -0.882 1.00 0.00 H HETATM 99 H41 UNL 1 2.455 -2.640 0.263 1.00 0.00 H HETATM 100 H42 UNL 1 3.602 -1.127 1.891 1.00 0.00 H HETATM 101 H43 UNL 1 4.484 -2.596 1.524 1.00 0.00 H HETATM 102 H44 UNL 1 5.046 0.172 0.278 1.00 0.00 H HETATM 103 H45 UNL 1 5.931 -0.563 1.613 1.00 0.00 H HETATM 104 H46 UNL 1 5.734 -1.864 -1.194 1.00 0.00 H HETATM 105 H47 UNL 1 7.090 -0.903 -0.600 1.00 0.00 H HETATM 106 H48 UNL 1 5.937 -3.497 0.614 1.00 0.00 H HETATM 107 H49 UNL 1 7.404 -3.365 -0.342 1.00 0.00 H HETATM 108 H50 UNL 1 7.911 -3.558 1.992 1.00 0.00 H HETATM 109 H51 UNL 1 6.877 -2.151 2.449 1.00 0.00 H HETATM 110 H52 UNL 1 9.244 -1.578 2.461 1.00 0.00 H HETATM 111 H53 UNL 1 8.584 -0.716 1.073 1.00 0.00 H HETATM 112 H54 UNL 1 9.284 -2.683 -0.417 1.00 0.00 H HETATM 113 H55 UNL 1 10.053 -3.427 1.065 1.00 0.00 H HETATM 114 H56 UNL 1 10.776 -0.790 -0.210 1.00 0.00 H HETATM 115 H57 UNL 1 11.501 -1.477 1.269 1.00 0.00 H HETATM 116 H58 UNL 1 12.107 -3.526 0.128 1.00 0.00 H HETATM 117 H59 UNL 1 11.316 -2.983 -1.397 1.00 0.00 H HETATM 118 H60 UNL 1 13.735 -2.829 -1.533 1.00 0.00 H HETATM 119 H61 UNL 1 13.869 -1.970 0.013 1.00 0.00 H HETATM 120 H62 UNL 1 12.656 -1.006 -2.686 1.00 0.00 H HETATM 121 H63 UNL 1 12.580 0.014 -1.203 1.00 0.00 H HETATM 122 H64 UNL 1 15.071 -1.175 -2.559 1.00 0.00 H HETATM 123 H65 UNL 1 14.548 0.506 -2.770 1.00 0.00 H HETATM 124 H66 UNL 1 14.837 0.861 -0.278 1.00 0.00 H HETATM 125 H67 UNL 1 15.499 -0.868 -0.159 1.00 0.00 H HETATM 126 H68 UNL 1 17.238 -0.322 -1.770 1.00 0.00 H HETATM 127 H69 UNL 1 16.546 1.379 -1.862 1.00 0.00 H HETATM 128 H70 UNL 1 17.007 1.618 0.621 1.00 0.00 H HETATM 129 H71 UNL 1 16.697 -0.477 1.516 1.00 0.00 H HETATM 130 H72 UNL 1 17.763 -1.317 0.301 1.00 0.00 H HETATM 131 H73 UNL 1 18.483 -0.217 1.522 1.00 0.00 H HETATM 132 H74 UNL 1 19.446 0.336 -0.761 1.00 0.00 H HETATM 133 H75 UNL 1 18.832 1.954 -1.291 1.00 0.00 H HETATM 134 H76 UNL 1 19.416 1.670 0.423 1.00 0.00 H HETATM 135 H77 UNL 1 -7.197 4.480 -1.182 1.00 0.00 H HETATM 136 H78 UNL 1 -5.297 5.842 0.493 1.00 0.00 H HETATM 137 H79 UNL 1 -6.124 6.413 -2.259 1.00 0.00 H HETATM 138 H80 UNL 1 -4.505 5.778 -1.971 1.00 0.00 H HETATM 139 H81 UNL 1 -4.820 3.899 -3.530 1.00 0.00 H HETATM 140 H82 UNL 1 -5.269 5.459 -4.217 1.00 0.00 H HETATM 141 H83 UNL 1 -7.471 3.615 -3.132 1.00 0.00 H HETATM 142 H84 UNL 1 -7.599 5.095 -4.097 1.00 0.00 H HETATM 143 H85 UNL 1 -8.625 2.436 -5.276 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 62 63 CONECT 3 4 64 65 CONECT 4 5 66 67 CONECT 5 6 68 69 CONECT 6 7 7 70 CONECT 7 8 71 CONECT 8 9 72 73 CONECT 9 10 10 74 CONECT 10 11 75 CONECT 11 12 12 76 CONECT 12 13 77 CONECT 13 14 14 78 CONECT 14 15 79 CONECT 15 16 51 80 CONECT 16 17 CONECT 17 18 81 82 CONECT 18 19 20 83 CONECT 19 84 85 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 86 87 CONECT 24 25 26 88 CONECT 25 89 CONECT 26 27 90 91 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 92 93 CONECT 31 32 94 95 CONECT 32 33 96 97 CONECT 33 34 98 99 CONECT 34 35 100 101 CONECT 35 36 102 103 CONECT 36 37 104 105 CONECT 37 38 106 107 CONECT 38 39 108 109 CONECT 39 40 110 111 CONECT 40 41 112 113 CONECT 41 42 114 115 CONECT 42 43 116 117 CONECT 43 44 118 119 CONECT 44 45 120 121 CONECT 45 46 122 123 CONECT 46 47 124 125 CONECT 47 48 126 127 CONECT 48 49 50 128 CONECT 49 129 130 131 CONECT 50 132 133 134 CONECT 51 52 53 135 CONECT 52 136 CONECT 53 54 137 138 CONECT 54 55 139 140 CONECT 55 56 141 142 CONECT 56 57 57 58 CONECT 58 143 END