COMPND HMDB0061523 HETATM 1 C1 UNL 1 -16.058 3.279 0.852 1.00 0.00 C HETATM 2 C2 UNL 1 -15.191 2.152 1.403 1.00 0.00 C HETATM 3 C3 UNL 1 -13.883 2.728 1.891 1.00 0.00 C HETATM 4 C4 UNL 1 -12.970 1.665 2.447 1.00 0.00 C HETATM 5 C5 UNL 1 -12.622 0.626 1.402 1.00 0.00 C HETATM 6 C6 UNL 1 -11.917 1.197 0.254 1.00 0.00 C HETATM 7 C7 UNL 1 -12.472 1.740 -0.881 1.00 0.00 C HETATM 8 C8 UNL 1 -11.410 2.152 -1.696 1.00 0.00 C HETATM 9 C9 UNL 1 -11.515 2.811 -3.037 1.00 0.00 C HETATM 10 C10 UNL 1 -10.269 1.830 -1.002 1.00 0.00 C HETATM 11 C11 UNL 1 -8.874 2.095 -1.513 1.00 0.00 C HETATM 12 C12 UNL 1 -8.619 1.019 -2.555 1.00 0.00 C HETATM 13 C13 UNL 1 -8.717 -0.331 -1.953 1.00 0.00 C HETATM 14 C14 UNL 1 -7.882 -0.678 -0.820 1.00 0.00 C HETATM 15 C15 UNL 1 -6.403 -0.676 -0.964 1.00 0.00 C HETATM 16 C16 UNL 1 -5.695 0.598 -1.193 1.00 0.00 C HETATM 17 C17 UNL 1 -4.208 0.553 -1.357 1.00 0.00 C HETATM 18 C18 UNL 1 -3.659 -0.167 -2.507 1.00 0.00 C HETATM 19 C19 UNL 1 -3.810 -1.564 -2.827 1.00 0.00 C HETATM 20 C20 UNL 1 -3.372 -2.716 -2.086 1.00 0.00 C HETATM 21 C21 UNL 1 -3.736 -3.107 -0.734 1.00 0.00 C HETATM 22 C22 UNL 1 -3.353 -2.326 0.451 1.00 0.00 C HETATM 23 C23 UNL 1 -1.875 -2.169 0.595 1.00 0.00 C HETATM 24 O1 UNL 1 -1.239 -2.999 1.287 1.00 0.00 O HETATM 25 O2 UNL 1 -1.166 -1.148 -0.001 1.00 0.00 O HETATM 26 C24 UNL 1 0.227 -1.080 0.185 1.00 0.00 C HETATM 27 C25 UNL 1 0.749 0.247 0.627 1.00 0.00 C HETATM 28 O3 UNL 1 2.152 0.139 0.734 1.00 0.00 O HETATM 29 C26 UNL 1 2.845 -0.687 1.576 1.00 0.00 C HETATM 30 O4 UNL 1 2.196 -1.426 2.351 1.00 0.00 O HETATM 31 C27 UNL 1 4.339 -0.762 1.625 1.00 0.00 C HETATM 32 C28 UNL 1 4.722 -1.774 2.646 1.00 0.00 C HETATM 33 C29 UNL 1 6.181 -2.003 2.819 1.00 0.00 C HETATM 34 C30 UNL 1 6.989 -0.819 3.223 1.00 0.00 C HETATM 35 C31 UNL 1 8.435 -1.178 3.417 1.00 0.00 C HETATM 36 C32 UNL 1 9.053 -1.729 2.165 1.00 0.00 C HETATM 37 C33 UNL 1 10.509 -2.112 2.409 1.00 0.00 C HETATM 38 C34 UNL 1 11.374 -0.980 2.823 1.00 0.00 C HETATM 39 C35 UNL 1 11.428 0.074 1.728 1.00 0.00 C HETATM 40 C36 UNL 1 12.328 1.227 2.180 1.00 0.00 C HETATM 41 C37 UNL 1 12.405 2.220 1.073 1.00 0.00 C HETATM 42 O5 UNL 1 13.405 2.410 0.243 1.00 0.00 O HETATM 43 C38 UNL 1 13.144 3.352 -0.598 1.00 0.00 C HETATM 44 C39 UNL 1 14.030 3.869 -1.707 1.00 0.00 C HETATM 45 C40 UNL 1 14.918 4.987 -1.200 1.00 0.00 C HETATM 46 C41 UNL 1 14.077 6.119 -0.689 1.00 0.00 C HETATM 47 C42 UNL 1 11.889 3.834 -0.322 1.00 0.00 C HETATM 48 C43 UNL 1 11.409 3.115 0.746 1.00 0.00 C HETATM 49 C44 UNL 1 10.076 3.315 1.366 1.00 0.00 C HETATM 50 C45 UNL 1 0.895 -1.353 -1.188 1.00 0.00 C HETATM 51 O6 UNL 1 0.512 -2.622 -1.625 1.00 0.00 O HETATM 52 P1 UNL 1 1.230 -3.005 -3.097 1.00 0.00 P HETATM 53 O7 UNL 1 1.985 -1.857 -3.693 1.00 0.00 O HETATM 54 O8 UNL 1 -0.013 -3.523 -4.154 1.00 0.00 O HETATM 55 O9 UNL 1 2.240 -4.353 -2.850 1.00 0.00 O HETATM 56 C46 UNL 1 1.910 -4.897 -1.613 1.00 0.00 C HETATM 57 C47 UNL 1 2.806 -6.100 -1.376 1.00 0.00 C HETATM 58 N1 UNL 1 2.518 -7.022 -2.480 1.00 0.00 N HETATM 59 O10 UNL 1 -10.614 1.275 0.133 1.00 0.00 O HETATM 60 H1 UNL 1 -16.910 3.500 1.521 1.00 0.00 H HETATM 61 H2 UNL 1 -15.492 4.207 0.676 1.00 0.00 H HETATM 62 H3 UNL 1 -16.533 2.894 -0.099 1.00 0.00 H HETATM 63 H4 UNL 1 -15.010 1.404 0.637 1.00 0.00 H HETATM 64 H5 UNL 1 -15.750 1.732 2.282 1.00 0.00 H HETATM 65 H6 UNL 1 -14.158 3.453 2.708 1.00 0.00 H HETATM 66 H7 UNL 1 -13.432 3.267 1.039 1.00 0.00 H HETATM 67 H8 UNL 1 -13.403 1.188 3.340 1.00 0.00 H HETATM 68 H9 UNL 1 -12.018 2.188 2.744 1.00 0.00 H HETATM 69 H10 UNL 1 -11.994 -0.180 1.892 1.00 0.00 H HETATM 70 H11 UNL 1 -13.549 0.090 1.077 1.00 0.00 H HETATM 71 H12 UNL 1 -13.505 1.856 -1.151 1.00 0.00 H HETATM 72 H13 UNL 1 -11.621 2.105 -3.858 1.00 0.00 H HETATM 73 H14 UNL 1 -12.420 3.460 -3.024 1.00 0.00 H HETATM 74 H15 UNL 1 -10.639 3.461 -3.232 1.00 0.00 H HETATM 75 H16 UNL 1 -8.196 1.949 -0.652 1.00 0.00 H HETATM 76 H17 UNL 1 -8.776 3.108 -1.935 1.00 0.00 H HETATM 77 H18 UNL 1 -9.483 1.123 -3.344 1.00 0.00 H HETATM 78 H19 UNL 1 -7.755 1.159 -3.175 1.00 0.00 H HETATM 79 H20 UNL 1 -9.811 -0.625 -1.796 1.00 0.00 H HETATM 80 H21 UNL 1 -8.416 -1.049 -2.812 1.00 0.00 H HETATM 81 H22 UNL 1 -8.214 -1.732 -0.476 1.00 0.00 H HETATM 82 H23 UNL 1 -8.120 -0.061 0.112 1.00 0.00 H HETATM 83 H24 UNL 1 -6.106 -1.483 -1.703 1.00 0.00 H HETATM 84 H25 UNL 1 -6.020 -1.160 0.022 1.00 0.00 H HETATM 85 H26 UNL 1 -6.077 1.261 -1.982 1.00 0.00 H HETATM 86 H27 UNL 1 -5.853 1.265 -0.244 1.00 0.00 H HETATM 87 H28 UNL 1 -3.652 0.446 -0.387 1.00 0.00 H HETATM 88 H29 UNL 1 -3.908 1.681 -1.585 1.00 0.00 H HETATM 89 H30 UNL 1 -4.049 0.451 -3.434 1.00 0.00 H HETATM 90 H31 UNL 1 -2.540 0.138 -2.612 1.00 0.00 H HETATM 91 H32 UNL 1 -3.152 -1.656 -3.854 1.00 0.00 H HETATM 92 H33 UNL 1 -4.796 -1.824 -3.350 1.00 0.00 H HETATM 93 H34 UNL 1 -3.648 -3.641 -2.746 1.00 0.00 H HETATM 94 H35 UNL 1 -2.219 -2.784 -2.222 1.00 0.00 H HETATM 95 H36 UNL 1 -3.403 -4.190 -0.536 1.00 0.00 H HETATM 96 H37 UNL 1 -4.873 -3.243 -0.663 1.00 0.00 H HETATM 97 H38 UNL 1 -3.852 -1.404 0.698 1.00 0.00 H HETATM 98 H39 UNL 1 -3.678 -3.007 1.348 1.00 0.00 H HETATM 99 H40 UNL 1 0.537 -1.923 0.877 1.00 0.00 H HETATM 100 H41 UNL 1 0.286 0.595 1.577 1.00 0.00 H HETATM 101 H42 UNL 1 0.551 0.961 -0.220 1.00 0.00 H HETATM 102 H43 UNL 1 4.710 0.250 1.888 1.00 0.00 H HETATM 103 H44 UNL 1 4.778 -1.020 0.643 1.00 0.00 H HETATM 104 H45 UNL 1 4.265 -2.747 2.362 1.00 0.00 H HETATM 105 H46 UNL 1 4.311 -1.413 3.627 1.00 0.00 H HETATM 106 H47 UNL 1 6.577 -2.404 1.849 1.00 0.00 H HETATM 107 H48 UNL 1 6.289 -2.855 3.552 1.00 0.00 H HETATM 108 H49 UNL 1 6.851 -0.037 2.442 1.00 0.00 H HETATM 109 H50 UNL 1 6.614 -0.427 4.214 1.00 0.00 H HETATM 110 H51 UNL 1 9.026 -0.283 3.777 1.00 0.00 H HETATM 111 H52 UNL 1 8.491 -1.902 4.266 1.00 0.00 H HETATM 112 H53 UNL 1 8.992 -1.004 1.340 1.00 0.00 H HETATM 113 H54 UNL 1 8.546 -2.683 1.912 1.00 0.00 H HETATM 114 H55 UNL 1 10.862 -2.558 1.447 1.00 0.00 H HETATM 115 H56 UNL 1 10.504 -2.960 3.125 1.00 0.00 H HETATM 116 H57 UNL 1 12.416 -1.370 2.924 1.00 0.00 H HETATM 117 H58 UNL 1 11.117 -0.544 3.797 1.00 0.00 H HETATM 118 H59 UNL 1 10.437 0.505 1.515 1.00 0.00 H HETATM 119 H60 UNL 1 11.856 -0.349 0.797 1.00 0.00 H HETATM 120 H61 UNL 1 11.821 1.674 3.077 1.00 0.00 H HETATM 121 H62 UNL 1 13.353 0.888 2.410 1.00 0.00 H HETATM 122 H63 UNL 1 13.403 4.310 -2.527 1.00 0.00 H HETATM 123 H64 UNL 1 14.650 3.017 -2.078 1.00 0.00 H HETATM 124 H65 UNL 1 15.536 4.552 -0.382 1.00 0.00 H HETATM 125 H66 UNL 1 15.525 5.346 -2.036 1.00 0.00 H HETATM 126 H67 UNL 1 14.764 6.863 -0.194 1.00 0.00 H HETATM 127 H68 UNL 1 13.610 6.651 -1.538 1.00 0.00 H HETATM 128 H69 UNL 1 13.324 5.804 0.058 1.00 0.00 H HETATM 129 H70 UNL 1 11.374 4.625 -0.842 1.00 0.00 H HETATM 130 H71 UNL 1 9.301 2.768 0.780 1.00 0.00 H HETATM 131 H72 UNL 1 9.845 4.420 1.377 1.00 0.00 H HETATM 132 H73 UNL 1 10.041 2.941 2.408 1.00 0.00 H HETATM 133 H74 UNL 1 1.978 -1.265 -1.055 1.00 0.00 H HETATM 134 H75 UNL 1 0.448 -0.615 -1.880 1.00 0.00 H HETATM 135 H76 UNL 1 -0.339 -4.425 -3.863 1.00 0.00 H HETATM 136 H77 UNL 1 1.951 -4.176 -0.785 1.00 0.00 H HETATM 137 H78 UNL 1 0.869 -5.306 -1.618 1.00 0.00 H HETATM 138 H79 UNL 1 2.610 -6.603 -0.417 1.00 0.00 H HETATM 139 H80 UNL 1 3.849 -5.741 -1.492 1.00 0.00 H HETATM 140 H81 UNL 1 2.519 -6.539 -3.386 1.00 0.00 H HETATM 141 H82 UNL 1 3.150 -7.833 -2.473 1.00 0.00 H CONECT 1 2 60 61 62 CONECT 2 3 63 64 CONECT 3 4 65 66 CONECT 4 5 67 68 CONECT 5 6 69 70 CONECT 6 7 7 59 CONECT 7 8 71 CONECT 8 9 10 10 CONECT 9 72 73 74 CONECT 10 11 59 CONECT 11 12 75 76 CONECT 12 13 77 78 CONECT 13 14 79 80 CONECT 14 15 81 82 CONECT 15 16 83 84 CONECT 16 17 85 86 CONECT 17 18 87 88 CONECT 18 19 89 90 CONECT 19 20 91 92 CONECT 20 21 93 94 CONECT 21 22 95 96 CONECT 22 23 97 98 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 50 99 CONECT 27 28 100 101 CONECT 28 29 CONECT 29 30 30 31 CONECT 31 32 102 103 CONECT 32 33 104 105 CONECT 33 34 106 107 CONECT 34 35 108 109 CONECT 35 36 110 111 CONECT 36 37 112 113 CONECT 37 38 114 115 CONECT 38 39 116 117 CONECT 39 40 118 119 CONECT 40 41 120 121 CONECT 41 42 48 48 CONECT 42 43 CONECT 43 44 47 47 CONECT 44 45 122 123 CONECT 45 46 124 125 CONECT 46 126 127 128 CONECT 47 48 129 CONECT 48 49 CONECT 49 130 131 132 CONECT 50 51 133 134 CONECT 51 52 CONECT 52 53 53 54 55 CONECT 54 135 CONECT 55 56 CONECT 56 57 136 137 CONECT 57 58 138 139 CONECT 58 140 141 END