COMPND HMDB0114908 HETATM 1 C1 UNL 1 -14.472 1.889 4.184 1.00 0.00 C HETATM 2 C2 UNL 1 -13.024 2.126 3.845 1.00 0.00 C HETATM 3 C3 UNL 1 -12.476 0.808 3.308 1.00 0.00 C HETATM 4 C4 UNL 1 -13.227 0.379 2.090 1.00 0.00 C HETATM 5 C5 UNL 1 -12.718 -0.909 1.567 1.00 0.00 C HETATM 6 C6 UNL 1 -11.262 -0.869 1.148 1.00 0.00 C HETATM 7 C7 UNL 1 -11.136 0.133 0.094 1.00 0.00 C HETATM 8 C8 UNL 1 -10.731 -0.124 -1.130 1.00 0.00 C HETATM 9 C9 UNL 1 -10.348 -1.431 -1.618 1.00 0.00 C HETATM 10 C10 UNL 1 -9.018 -1.566 -2.201 1.00 0.00 C HETATM 11 C11 UNL 1 -7.827 -1.264 -1.404 1.00 0.00 C HETATM 12 C12 UNL 1 -7.675 0.134 -0.999 1.00 0.00 C HETATM 13 C13 UNL 1 -6.455 0.539 -0.229 1.00 0.00 C HETATM 14 C14 UNL 1 -5.133 0.424 -0.811 1.00 0.00 C HETATM 15 C15 UNL 1 -4.520 -0.836 -1.226 1.00 0.00 C HETATM 16 C16 UNL 1 -4.355 -1.876 -0.159 1.00 0.00 C HETATM 17 C17 UNL 1 -3.444 -1.461 0.976 1.00 0.00 C HETATM 18 C18 UNL 1 -2.050 -1.268 0.512 1.00 0.00 C HETATM 19 O1 UNL 1 -1.748 -1.679 -0.620 1.00 0.00 O HETATM 20 O2 UNL 1 -1.093 -0.660 1.275 1.00 0.00 O HETATM 21 C19 UNL 1 0.223 -0.393 0.984 1.00 0.00 C HETATM 22 C20 UNL 1 0.574 0.614 -0.035 1.00 0.00 C HETATM 23 C21 UNL 1 0.015 0.429 -1.418 1.00 0.00 C HETATM 24 O3 UNL 1 0.510 1.481 -2.255 1.00 0.00 O HETATM 25 P1 UNL 1 -0.109 1.306 -3.811 1.00 0.00 P HETATM 26 O4 UNL 1 0.495 2.353 -4.719 1.00 0.00 O HETATM 27 O5 UNL 1 0.232 -0.226 -4.427 1.00 0.00 O HETATM 28 O6 UNL 1 -1.783 1.513 -3.795 1.00 0.00 O HETATM 29 O7 UNL 1 2.012 0.578 -0.158 1.00 0.00 O HETATM 30 C22 UNL 1 2.701 1.746 0.075 1.00 0.00 C HETATM 31 O8 UNL 1 2.093 2.814 0.374 1.00 0.00 O HETATM 32 C23 UNL 1 4.175 1.798 -0.015 1.00 0.00 C HETATM 33 C24 UNL 1 4.591 1.876 -1.463 1.00 0.00 C HETATM 34 C25 UNL 1 4.160 0.581 -2.197 1.00 0.00 C HETATM 35 C26 UNL 1 4.513 0.596 -3.595 1.00 0.00 C HETATM 36 C27 UNL 1 5.272 -0.188 -4.281 1.00 0.00 C HETATM 37 C28 UNL 1 6.013 -1.349 -3.838 1.00 0.00 C HETATM 38 C29 UNL 1 5.951 -1.827 -2.476 1.00 0.00 C HETATM 39 C30 UNL 1 6.957 -1.841 -1.628 1.00 0.00 C HETATM 40 C31 UNL 1 8.309 -1.342 -2.011 1.00 0.00 C HETATM 41 C32 UNL 1 8.611 -0.226 -1.083 1.00 0.00 C HETATM 42 C33 UNL 1 9.637 -0.211 -0.299 1.00 0.00 C HETATM 43 C34 UNL 1 10.640 -1.267 -0.204 1.00 0.00 C HETATM 44 C35 UNL 1 11.981 -0.667 -0.586 1.00 0.00 C HETATM 45 C36 UNL 1 12.328 0.472 0.296 1.00 0.00 C HETATM 46 C37 UNL 1 12.428 -0.008 1.752 1.00 0.00 C HETATM 47 C38 UNL 1 12.780 1.218 2.542 1.00 0.00 C HETATM 48 C39 UNL 1 12.996 0.970 3.978 1.00 0.00 C HETATM 49 C40 UNL 1 11.866 0.406 4.747 1.00 0.00 C HETATM 50 C41 UNL 1 11.411 -0.971 4.394 1.00 0.00 C HETATM 51 H1 UNL 1 -14.676 0.788 4.312 1.00 0.00 H HETATM 52 H2 UNL 1 -14.705 2.440 5.109 1.00 0.00 H HETATM 53 H3 UNL 1 -15.099 2.278 3.333 1.00 0.00 H HETATM 54 H4 UNL 1 -12.480 2.384 4.779 1.00 0.00 H HETATM 55 H5 UNL 1 -12.963 2.893 3.069 1.00 0.00 H HETATM 56 H6 UNL 1 -12.536 0.012 4.075 1.00 0.00 H HETATM 57 H7 UNL 1 -11.407 0.962 3.028 1.00 0.00 H HETATM 58 H8 UNL 1 -13.181 1.163 1.296 1.00 0.00 H HETATM 59 H9 UNL 1 -14.300 0.223 2.393 1.00 0.00 H HETATM 60 H10 UNL 1 -13.314 -1.220 0.655 1.00 0.00 H HETATM 61 H11 UNL 1 -12.891 -1.763 2.285 1.00 0.00 H HETATM 62 H12 UNL 1 -10.615 -0.538 2.022 1.00 0.00 H HETATM 63 H13 UNL 1 -10.997 -1.901 0.885 1.00 0.00 H HETATM 64 H14 UNL 1 -11.399 1.165 0.358 1.00 0.00 H HETATM 65 H15 UNL 1 -10.690 0.749 -1.812 1.00 0.00 H HETATM 66 H16 UNL 1 -11.085 -1.723 -2.477 1.00 0.00 H HETATM 67 H17 UNL 1 -10.562 -2.276 -0.890 1.00 0.00 H HETATM 68 H18 UNL 1 -8.850 -2.631 -2.613 1.00 0.00 H HETATM 69 H19 UNL 1 -8.917 -0.956 -3.168 1.00 0.00 H HETATM 70 H20 UNL 1 -6.948 -1.663 -1.987 1.00 0.00 H HETATM 71 H21 UNL 1 -7.849 -1.871 -0.420 1.00 0.00 H HETATM 72 H22 UNL 1 -8.525 0.395 -0.309 1.00 0.00 H HETATM 73 H23 UNL 1 -7.762 0.791 -1.927 1.00 0.00 H HETATM 74 H24 UNL 1 -6.644 1.649 0.004 1.00 0.00 H HETATM 75 H25 UNL 1 -6.568 0.089 0.794 1.00 0.00 H HETATM 76 H26 UNL 1 -5.130 1.091 -1.747 1.00 0.00 H HETATM 77 H27 UNL 1 -4.392 1.012 -0.161 1.00 0.00 H HETATM 78 H28 UNL 1 -4.839 -1.300 -2.160 1.00 0.00 H HETATM 79 H29 UNL 1 -3.419 -0.555 -1.487 1.00 0.00 H HETATM 80 H30 UNL 1 -5.314 -2.287 0.205 1.00 0.00 H HETATM 81 H31 UNL 1 -3.846 -2.749 -0.646 1.00 0.00 H HETATM 82 H32 UNL 1 -3.500 -2.291 1.728 1.00 0.00 H HETATM 83 H33 UNL 1 -3.755 -0.494 1.422 1.00 0.00 H HETATM 84 H34 UNL 1 0.700 -0.066 1.972 1.00 0.00 H HETATM 85 H35 UNL 1 0.738 -1.383 0.806 1.00 0.00 H HETATM 86 H36 UNL 1 0.288 1.651 0.339 1.00 0.00 H HETATM 87 H37 UNL 1 0.304 -0.495 -1.926 1.00 0.00 H HETATM 88 H38 UNL 1 -1.094 0.648 -1.433 1.00 0.00 H HETATM 89 H39 UNL 1 1.067 -0.184 -4.950 1.00 0.00 H HETATM 90 H40 UNL 1 -2.193 0.616 -3.710 1.00 0.00 H HETATM 91 H41 UNL 1 4.636 0.894 0.467 1.00 0.00 H HETATM 92 H42 UNL 1 4.533 2.666 0.569 1.00 0.00 H HETATM 93 H43 UNL 1 4.054 2.738 -1.913 1.00 0.00 H HETATM 94 H44 UNL 1 5.672 2.048 -1.577 1.00 0.00 H HETATM 95 H45 UNL 1 3.018 0.605 -2.160 1.00 0.00 H HETATM 96 H46 UNL 1 4.434 -0.270 -1.610 1.00 0.00 H HETATM 97 H47 UNL 1 4.043 1.442 -4.200 1.00 0.00 H HETATM 98 H48 UNL 1 5.394 0.037 -5.401 1.00 0.00 H HETATM 99 H49 UNL 1 5.616 -2.246 -4.504 1.00 0.00 H HETATM 100 H50 UNL 1 7.074 -1.341 -4.205 1.00 0.00 H HETATM 101 H51 UNL 1 4.999 -2.282 -2.081 1.00 0.00 H HETATM 102 H52 UNL 1 6.778 -2.232 -0.614 1.00 0.00 H HETATM 103 H53 UNL 1 8.375 -0.924 -3.026 1.00 0.00 H HETATM 104 H54 UNL 1 8.994 -2.193 -1.965 1.00 0.00 H HETATM 105 H55 UNL 1 7.923 0.651 -1.056 1.00 0.00 H HETATM 106 H56 UNL 1 9.772 0.672 0.372 1.00 0.00 H HETATM 107 H57 UNL 1 10.666 -1.677 0.833 1.00 0.00 H HETATM 108 H58 UNL 1 10.478 -2.121 -0.919 1.00 0.00 H HETATM 109 H59 UNL 1 11.897 -0.255 -1.633 1.00 0.00 H HETATM 110 H60 UNL 1 12.774 -1.466 -0.582 1.00 0.00 H HETATM 111 H61 UNL 1 11.636 1.328 0.254 1.00 0.00 H HETATM 112 H62 UNL 1 13.346 0.884 0.025 1.00 0.00 H HETATM 113 H63 UNL 1 11.400 -0.316 1.998 1.00 0.00 H HETATM 114 H64 UNL 1 13.168 -0.809 1.805 1.00 0.00 H HETATM 115 H65 UNL 1 13.667 1.732 2.061 1.00 0.00 H HETATM 116 H66 UNL 1 11.931 1.951 2.364 1.00 0.00 H HETATM 117 H67 UNL 1 13.336 1.933 4.466 1.00 0.00 H HETATM 118 H68 UNL 1 13.866 0.240 4.086 1.00 0.00 H HETATM 119 H69 UNL 1 10.955 1.078 4.666 1.00 0.00 H HETATM 120 H70 UNL 1 12.132 0.449 5.852 1.00 0.00 H HETATM 121 H71 UNL 1 11.319 -1.547 5.381 1.00 0.00 H HETATM 122 H72 UNL 1 10.408 -1.021 3.923 1.00 0.00 H HETATM 123 H73 UNL 1 12.186 -1.492 3.828 1.00 0.00 H CONECT 1 2 51 52 53 CONECT 2 3 54 55 CONECT 3 4 56 57 CONECT 4 5 58 59 CONECT 5 6 60 61 CONECT 6 7 62 63 CONECT 7 8 8 64 CONECT 8 9 65 CONECT 9 10 66 67 CONECT 10 11 68 69 CONECT 11 12 70 71 CONECT 12 13 72 73 CONECT 13 14 74 75 CONECT 14 15 76 77 CONECT 15 16 78 79 CONECT 16 17 80 81 CONECT 17 18 82 83 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 84 85 CONECT 22 23 29 86 CONECT 23 24 87 88 CONECT 24 25 CONECT 25 26 26 27 28 CONECT 27 89 CONECT 28 90 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 91 92 CONECT 33 34 93 94 CONECT 34 35 95 96 CONECT 35 36 36 97 CONECT 36 37 98 CONECT 37 38 99 100 CONECT 38 39 39 101 CONECT 39 40 102 CONECT 40 41 103 104 CONECT 41 42 42 105 CONECT 42 43 106 CONECT 43 44 107 108 CONECT 44 45 109 110 CONECT 45 46 111 112 CONECT 46 47 113 114 CONECT 47 48 115 116 CONECT 48 49 117 118 CONECT 49 50 119 120 CONECT 50 121 122 123 END