COMPND HMDB0281768 HETATM 1 C1 UNL 1 8.292 0.346 -1.951 1.00 0.00 C HETATM 2 C2 UNL 1 8.278 -0.906 -1.087 1.00 0.00 C HETATM 3 C3 UNL 1 7.710 -2.085 -1.840 1.00 0.00 C HETATM 4 C4 UNL 1 6.289 -1.838 -2.291 1.00 0.00 C HETATM 5 C5 UNL 1 5.785 -3.069 -3.039 1.00 0.00 C HETATM 6 C6 UNL 1 5.783 -4.250 -2.206 1.00 0.00 C HETATM 7 C7 UNL 1 4.710 -4.954 -1.944 1.00 0.00 C HETATM 8 C8 UNL 1 3.397 -4.609 -2.475 1.00 0.00 C HETATM 9 C9 UNL 1 2.450 -4.377 -1.362 1.00 0.00 C HETATM 10 C10 UNL 1 1.876 -3.212 -1.191 1.00 0.00 C HETATM 11 C11 UNL 1 2.097 -2.064 -2.032 1.00 0.00 C HETATM 12 C12 UNL 1 1.471 -0.920 -1.802 1.00 0.00 C HETATM 13 C13 UNL 1 1.697 0.251 -2.651 1.00 0.00 C HETATM 14 C14 UNL 1 1.071 1.422 -2.448 1.00 0.00 C HETATM 15 C15 UNL 1 1.433 2.489 -3.410 1.00 0.00 C HETATM 16 S1 UNL 1 3.100 2.380 -3.927 1.00 0.00 S HETATM 17 C16 UNL 1 4.462 2.596 -2.886 1.00 0.00 C HETATM 18 C17 UNL 1 4.695 3.866 -2.171 1.00 0.00 C HETATM 19 N1 UNL 1 6.081 3.642 -1.534 1.00 0.00 N HETATM 20 C18 UNL 1 3.866 4.157 -1.000 1.00 0.00 C HETATM 21 O1 UNL 1 4.271 5.044 -0.144 1.00 0.00 O HETATM 22 O2 UNL 1 2.679 3.568 -0.683 1.00 0.00 O HETATM 23 C19 UNL 1 1.974 3.866 0.475 1.00 0.00 C HETATM 24 C20 UNL 1 2.287 2.732 1.542 1.00 0.00 C HETATM 25 O3 UNL 1 1.546 3.128 2.664 1.00 0.00 O HETATM 26 C21 UNL 1 1.420 2.441 3.862 1.00 0.00 C HETATM 27 O4 UNL 1 2.027 1.356 3.956 1.00 0.00 O HETATM 28 C22 UNL 1 0.607 2.995 4.937 1.00 0.00 C HETATM 29 C23 UNL 1 -0.564 2.219 5.427 1.00 0.00 C HETATM 30 C24 UNL 1 -1.626 1.904 4.440 1.00 0.00 C HETATM 31 C25 UNL 1 -1.175 0.972 3.313 1.00 0.00 C HETATM 32 C26 UNL 1 -0.778 -0.311 3.916 1.00 0.00 C HETATM 33 C27 UNL 1 -1.303 -1.438 3.557 1.00 0.00 C HETATM 34 C28 UNL 1 -2.355 -1.612 2.495 1.00 0.00 C HETATM 35 C29 UNL 1 -1.733 -2.586 1.522 1.00 0.00 C HETATM 36 C30 UNL 1 -2.300 -3.706 1.224 1.00 0.00 C HETATM 37 C31 UNL 1 -3.607 -4.133 1.801 1.00 0.00 C HETATM 38 C32 UNL 1 -4.587 -4.346 0.696 1.00 0.00 C HETATM 39 C33 UNL 1 -5.133 -5.527 0.534 1.00 0.00 C HETATM 40 C34 UNL 1 -4.931 -6.742 1.307 1.00 0.00 C HETATM 41 C35 UNL 1 -6.080 -7.427 1.905 1.00 0.00 C HETATM 42 C36 UNL 1 -6.995 -6.946 2.913 1.00 0.00 C HETATM 43 C37 UNL 1 -7.858 -5.778 2.689 1.00 0.00 C HETATM 44 C38 UNL 1 -7.273 -4.432 2.529 1.00 0.00 C HETATM 45 C39 UNL 1 0.530 4.050 0.510 1.00 0.00 C HETATM 46 O5 UNL 1 -0.046 5.036 -0.256 1.00 0.00 O HETATM 47 P1 UNL 1 -1.715 5.050 0.168 1.00 0.00 P HETATM 48 O6 UNL 1 -1.900 4.284 1.478 1.00 0.00 O HETATM 49 O7 UNL 1 -2.249 6.625 0.453 1.00 0.00 O HETATM 50 O8 UNL 1 -2.687 4.316 -0.980 1.00 0.00 O HETATM 51 C40 UNL 1 -3.582 3.475 -0.355 1.00 0.00 C HETATM 52 C41 UNL 1 -4.553 2.789 -1.294 1.00 0.00 C HETATM 53 N2 UNL 1 -5.315 3.821 -1.957 1.00 0.00 N HETATM 54 C42 UNL 1 -5.484 1.917 -0.495 1.00 0.00 C HETATM 55 O9 UNL 1 -5.031 0.849 0.046 1.00 0.00 O HETATM 56 O10 UNL 1 -6.792 2.236 -0.334 1.00 0.00 O HETATM 57 C43 UNL 1 0.533 2.313 -4.640 1.00 0.00 C HETATM 58 O11 UNL 1 0.661 1.056 -5.211 1.00 0.00 O HETATM 59 C44 UNL 1 -0.860 2.718 -4.504 1.00 0.00 C HETATM 60 C45 UNL 1 -1.047 4.188 -4.171 1.00 0.00 C HETATM 61 C46 UNL 1 -2.559 4.425 -4.161 1.00 0.00 C HETATM 62 C47 UNL 1 -2.869 5.832 -3.811 1.00 0.00 C HETATM 63 O12 UNL 1 -1.940 6.655 -3.580 1.00 0.00 O HETATM 64 O13 UNL 1 -4.189 6.236 -3.742 1.00 0.00 O HETATM 65 H1 UNL 1 9.185 0.953 -1.774 1.00 0.00 H HETATM 66 H2 UNL 1 7.370 0.944 -1.773 1.00 0.00 H HETATM 67 H3 UNL 1 8.267 -0.012 -2.999 1.00 0.00 H HETATM 68 H4 UNL 1 7.699 -0.702 -0.173 1.00 0.00 H HETATM 69 H5 UNL 1 9.340 -1.185 -0.841 1.00 0.00 H HETATM 70 H6 UNL 1 8.388 -2.229 -2.726 1.00 0.00 H HETATM 71 H7 UNL 1 7.830 -2.967 -1.198 1.00 0.00 H HETATM 72 H8 UNL 1 6.365 -1.014 -3.065 1.00 0.00 H HETATM 73 H9 UNL 1 5.630 -1.511 -1.494 1.00 0.00 H HETATM 74 H10 UNL 1 6.610 -3.241 -3.820 1.00 0.00 H HETATM 75 H11 UNL 1 4.913 -2.844 -3.647 1.00 0.00 H HETATM 76 H12 UNL 1 6.748 -4.578 -1.765 1.00 0.00 H HETATM 77 H13 UNL 1 4.800 -5.842 -1.298 1.00 0.00 H HETATM 78 H14 UNL 1 3.010 -5.609 -2.930 1.00 0.00 H HETATM 79 H15 UNL 1 3.346 -3.859 -3.256 1.00 0.00 H HETATM 80 H16 UNL 1 2.250 -5.215 -0.693 1.00 0.00 H HETATM 81 H17 UNL 1 1.182 -3.172 -0.326 1.00 0.00 H HETATM 82 H18 UNL 1 2.767 -2.060 -2.866 1.00 0.00 H HETATM 83 H19 UNL 1 0.772 -0.788 -0.980 1.00 0.00 H HETATM 84 H20 UNL 1 2.407 0.133 -3.465 1.00 0.00 H HETATM 85 H21 UNL 1 0.378 1.520 -1.646 1.00 0.00 H HETATM 86 H22 UNL 1 1.153 3.501 -3.014 1.00 0.00 H HETATM 87 H23 UNL 1 4.551 1.751 -2.105 1.00 0.00 H HETATM 88 H24 UNL 1 5.420 2.411 -3.493 1.00 0.00 H HETATM 89 H25 UNL 1 4.857 4.731 -2.810 1.00 0.00 H HETATM 90 H26 UNL 1 5.911 3.044 -0.697 1.00 0.00 H HETATM 91 H27 UNL 1 6.427 4.580 -1.305 1.00 0.00 H HETATM 92 H28 UNL 1 2.497 4.734 0.983 1.00 0.00 H HETATM 93 H29 UNL 1 1.835 1.833 1.114 1.00 0.00 H HETATM 94 H30 UNL 1 3.351 2.711 1.750 1.00 0.00 H HETATM 95 H31 UNL 1 1.270 3.173 5.845 1.00 0.00 H HETATM 96 H32 UNL 1 0.193 4.011 4.622 1.00 0.00 H HETATM 97 H33 UNL 1 -0.243 1.295 6.000 1.00 0.00 H HETATM 98 H34 UNL 1 -1.043 2.844 6.244 1.00 0.00 H HETATM 99 H35 UNL 1 -2.525 1.462 4.862 1.00 0.00 H HETATM 100 H36 UNL 1 -1.913 2.849 3.926 1.00 0.00 H HETATM 101 H37 UNL 1 -2.116 0.834 2.731 1.00 0.00 H HETATM 102 H38 UNL 1 -0.434 1.448 2.670 1.00 0.00 H HETATM 103 H39 UNL 1 0.005 -0.279 4.710 1.00 0.00 H HETATM 104 H40 UNL 1 -0.943 -2.348 4.073 1.00 0.00 H HETATM 105 H41 UNL 1 -2.482 -0.651 1.970 1.00 0.00 H HETATM 106 H42 UNL 1 -3.242 -1.941 2.993 1.00 0.00 H HETATM 107 H43 UNL 1 -0.748 -2.293 1.069 1.00 0.00 H HETATM 108 H44 UNL 1 -1.800 -4.397 0.506 1.00 0.00 H HETATM 109 H45 UNL 1 -4.035 -3.352 2.436 1.00 0.00 H HETATM 110 H46 UNL 1 -3.524 -5.034 2.398 1.00 0.00 H HETATM 111 H47 UNL 1 -4.818 -3.491 0.045 1.00 0.00 H HETATM 112 H48 UNL 1 -5.856 -5.613 -0.310 1.00 0.00 H HETATM 113 H49 UNL 1 -4.060 -6.713 2.023 1.00 0.00 H HETATM 114 H50 UNL 1 -4.504 -7.517 0.538 1.00 0.00 H HETATM 115 H51 UNL 1 -5.709 -8.479 2.298 1.00 0.00 H HETATM 116 H52 UNL 1 -6.696 -7.845 0.990 1.00 0.00 H HETATM 117 H53 UNL 1 -7.723 -7.799 3.225 1.00 0.00 H HETATM 118 H54 UNL 1 -6.445 -6.810 3.930 1.00 0.00 H HETATM 119 H55 UNL 1 -8.649 -5.690 3.511 1.00 0.00 H HETATM 120 H56 UNL 1 -8.529 -5.947 1.775 1.00 0.00 H HETATM 121 H57 UNL 1 -7.294 -4.014 1.514 1.00 0.00 H HETATM 122 H58 UNL 1 -6.247 -4.359 2.951 1.00 0.00 H HETATM 123 H59 UNL 1 -7.878 -3.684 3.160 1.00 0.00 H HETATM 124 H60 UNL 1 0.258 4.314 1.582 1.00 0.00 H HETATM 125 H61 UNL 1 -0.045 3.084 0.330 1.00 0.00 H HETATM 126 H62 UNL 1 -2.945 6.896 -0.208 1.00 0.00 H HETATM 127 H63 UNL 1 -4.197 4.055 0.394 1.00 0.00 H HETATM 128 H64 UNL 1 -3.011 2.728 0.225 1.00 0.00 H HETATM 129 H65 UNL 1 -4.059 2.149 -2.022 1.00 0.00 H HETATM 130 H66 UNL 1 -5.393 3.694 -2.958 1.00 0.00 H HETATM 131 H67 UNL 1 -5.119 4.767 -1.609 1.00 0.00 H HETATM 132 H68 UNL 1 -7.135 3.190 -0.305 1.00 0.00 H HETATM 133 H69 UNL 1 1.077 2.991 -5.404 1.00 0.00 H HETATM 134 H70 UNL 1 0.581 1.071 -6.198 1.00 0.00 H HETATM 135 H71 UNL 1 -1.374 2.565 -5.486 1.00 0.00 H HETATM 136 H72 UNL 1 -1.386 2.068 -3.799 1.00 0.00 H HETATM 137 H73 UNL 1 -0.656 4.823 -4.989 1.00 0.00 H HETATM 138 H74 UNL 1 -0.591 4.501 -3.231 1.00 0.00 H HETATM 139 H75 UNL 1 -3.100 3.668 -3.611 1.00 0.00 H HETATM 140 H76 UNL 1 -2.902 4.324 -5.235 1.00 0.00 H HETATM 141 H77 UNL 1 -4.769 6.149 -4.543 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 68 69 CONECT 3 4 70 71 CONECT 4 5 72 73 CONECT 5 6 74 75 CONECT 6 7 7 76 CONECT 7 8 77 CONECT 8 9 78 79 CONECT 9 10 10 80 CONECT 10 11 81 CONECT 11 12 12 82 CONECT 12 13 83 CONECT 13 14 14 84 CONECT 14 15 85 CONECT 15 16 57 86 CONECT 16 17 CONECT 17 18 87 88 CONECT 18 19 20 89 CONECT 19 90 91 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 45 92 CONECT 24 25 93 94 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 95 96 CONECT 29 30 97 98 CONECT 30 31 99 100 CONECT 31 32 101 102 CONECT 32 33 33 103 CONECT 33 34 104 CONECT 34 35 105 106 CONECT 35 36 36 107 CONECT 36 37 108 CONECT 37 38 109 110 CONECT 38 39 39 111 CONECT 39 40 112 CONECT 40 41 113 114 CONECT 41 42 115 116 CONECT 42 43 117 118 CONECT 43 44 119 120 CONECT 44 121 122 123 CONECT 45 46 124 125 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 49 126 CONECT 50 51 CONECT 51 52 127 128 CONECT 52 53 54 129 CONECT 53 130 131 CONECT 54 55 55 56 CONECT 56 132 CONECT 57 58 59 133 CONECT 58 134 CONECT 59 60 135 136 CONECT 60 61 137 138 CONECT 61 62 139 140 CONECT 62 63 63 64 CONECT 64 141 END