COMPND HMDB0114894 HETATM 1 C1 UNL 1 17.741 1.598 -0.343 1.00 0.00 C HETATM 2 C2 UNL 1 17.753 0.131 0.067 1.00 0.00 C HETATM 3 C3 UNL 1 16.377 -0.494 -0.156 1.00 0.00 C HETATM 4 C4 UNL 1 16.498 -1.928 0.275 1.00 0.00 C HETATM 5 C5 UNL 1 15.187 -2.657 0.103 1.00 0.00 C HETATM 6 C6 UNL 1 14.082 -2.064 0.905 1.00 0.00 C HETATM 7 C7 UNL 1 12.760 -2.727 0.808 1.00 0.00 C HETATM 8 C8 UNL 1 12.154 -2.778 -0.575 1.00 0.00 C HETATM 9 C9 UNL 1 11.971 -1.422 -1.131 1.00 0.00 C HETATM 10 C10 UNL 1 11.378 -1.295 -2.465 1.00 0.00 C HETATM 11 C11 UNL 1 10.004 -1.794 -2.695 1.00 0.00 C HETATM 12 C12 UNL 1 8.955 -1.113 -1.839 1.00 0.00 C HETATM 13 C13 UNL 1 8.885 0.355 -2.053 1.00 0.00 C HETATM 14 C14 UNL 1 7.836 0.961 -1.172 1.00 0.00 C HETATM 15 C15 UNL 1 6.431 0.465 -1.408 1.00 0.00 C HETATM 16 C16 UNL 1 5.950 0.703 -2.791 1.00 0.00 C HETATM 17 C17 UNL 1 4.537 0.229 -2.952 1.00 0.00 C HETATM 18 C18 UNL 1 3.543 0.929 -2.065 1.00 0.00 C HETATM 19 C19 UNL 1 2.175 0.381 -2.384 1.00 0.00 C HETATM 20 C20 UNL 1 1.989 -1.071 -2.135 1.00 0.00 C HETATM 21 C21 UNL 1 2.147 -1.501 -0.704 1.00 0.00 C HETATM 22 C22 UNL 1 1.101 -0.748 0.100 1.00 0.00 C HETATM 23 C23 UNL 1 1.104 -1.103 1.553 1.00 0.00 C HETATM 24 C24 UNL 1 0.065 -0.312 2.282 1.00 0.00 C HETATM 25 O1 UNL 1 -0.209 -0.482 3.485 1.00 0.00 O HETATM 26 O2 UNL 1 -0.629 0.663 1.582 1.00 0.00 O HETATM 27 C25 UNL 1 -1.609 1.489 2.110 1.00 0.00 C HETATM 28 C26 UNL 1 -2.898 1.420 1.276 1.00 0.00 C HETATM 29 O3 UNL 1 -3.816 2.350 1.809 1.00 0.00 O HETATM 30 C27 UNL 1 -5.092 2.623 1.313 1.00 0.00 C HETATM 31 O4 UNL 1 -5.447 1.961 0.320 1.00 0.00 O HETATM 32 C28 UNL 1 -5.874 3.661 2.001 1.00 0.00 C HETATM 33 C29 UNL 1 -6.615 3.323 3.209 1.00 0.00 C HETATM 34 C30 UNL 1 -7.769 2.429 3.149 1.00 0.00 C HETATM 35 C31 UNL 1 -7.631 1.044 2.677 1.00 0.00 C HETATM 36 C32 UNL 1 -9.022 0.373 2.835 1.00 0.00 C HETATM 37 C33 UNL 1 -10.066 1.087 2.046 1.00 0.00 C HETATM 38 C34 UNL 1 -9.810 1.086 0.576 1.00 0.00 C HETATM 39 C35 UNL 1 -9.816 -0.274 -0.061 1.00 0.00 C HETATM 40 C36 UNL 1 -11.228 -0.857 0.119 1.00 0.00 C HETATM 41 C37 UNL 1 -11.341 -2.189 -0.525 1.00 0.00 C HETATM 42 C38 UNL 1 -12.638 -2.869 -0.440 1.00 0.00 C HETATM 43 C39 UNL 1 -13.844 -2.395 -1.137 1.00 0.00 C HETATM 44 C40 UNL 1 -14.342 -1.035 -0.897 1.00 0.00 C HETATM 45 C41 UNL 1 -15.668 -0.716 -1.600 1.00 0.00 C HETATM 46 C42 UNL 1 -16.739 -1.628 -1.075 1.00 0.00 C HETATM 47 C43 UNL 1 -18.033 -1.230 -1.797 1.00 0.00 C HETATM 48 C44 UNL 1 -19.159 -2.095 -1.294 1.00 0.00 C HETATM 49 C45 UNL 1 -1.218 2.961 2.089 1.00 0.00 C HETATM 50 O5 UNL 1 -0.065 3.221 2.821 1.00 0.00 O HETATM 51 P1 UNL 1 0.177 4.911 2.697 1.00 0.00 P HETATM 52 O6 UNL 1 -0.111 5.411 1.314 1.00 0.00 O HETATM 53 O7 UNL 1 1.734 5.334 3.173 1.00 0.00 O HETATM 54 O8 UNL 1 -0.935 5.663 3.743 1.00 0.00 O HETATM 55 H1 UNL 1 17.291 1.653 -1.342 1.00 0.00 H HETATM 56 H2 UNL 1 18.777 1.944 -0.301 1.00 0.00 H HETATM 57 H3 UNL 1 17.111 2.126 0.419 1.00 0.00 H HETATM 58 H4 UNL 1 18.478 -0.456 -0.524 1.00 0.00 H HETATM 59 H5 UNL 1 17.924 0.044 1.166 1.00 0.00 H HETATM 60 H6 UNL 1 15.670 0.111 0.433 1.00 0.00 H HETATM 61 H7 UNL 1 16.086 -0.401 -1.229 1.00 0.00 H HETATM 62 H8 UNL 1 17.335 -2.452 -0.206 1.00 0.00 H HETATM 63 H9 UNL 1 16.678 -1.898 1.388 1.00 0.00 H HETATM 64 H10 UNL 1 14.923 -2.595 -0.993 1.00 0.00 H HETATM 65 H11 UNL 1 15.367 -3.720 0.294 1.00 0.00 H HETATM 66 H12 UNL 1 14.017 -0.949 0.752 1.00 0.00 H HETATM 67 H13 UNL 1 14.399 -2.143 1.987 1.00 0.00 H HETATM 68 H14 UNL 1 12.044 -2.108 1.421 1.00 0.00 H HETATM 69 H15 UNL 1 12.826 -3.757 1.218 1.00 0.00 H HETATM 70 H16 UNL 1 11.214 -3.371 -0.471 1.00 0.00 H HETATM 71 H17 UNL 1 12.802 -3.393 -1.270 1.00 0.00 H HETATM 72 H18 UNL 1 12.955 -0.901 -1.057 1.00 0.00 H HETATM 73 H19 UNL 1 11.316 -0.851 -0.405 1.00 0.00 H HETATM 74 H20 UNL 1 12.042 -1.873 -3.180 1.00 0.00 H HETATM 75 H21 UNL 1 11.430 -0.246 -2.846 1.00 0.00 H HETATM 76 H22 UNL 1 9.731 -1.540 -3.750 1.00 0.00 H HETATM 77 H23 UNL 1 9.923 -2.897 -2.639 1.00 0.00 H HETATM 78 H24 UNL 1 9.187 -1.283 -0.767 1.00 0.00 H HETATM 79 H25 UNL 1 7.951 -1.545 -2.009 1.00 0.00 H HETATM 80 H26 UNL 1 9.837 0.885 -1.811 1.00 0.00 H HETATM 81 H27 UNL 1 8.638 0.656 -3.092 1.00 0.00 H HETATM 82 H28 UNL 1 7.836 2.067 -1.259 1.00 0.00 H HETATM 83 H29 UNL 1 8.043 0.752 -0.081 1.00 0.00 H HETATM 84 H30 UNL 1 6.306 -0.596 -1.094 1.00 0.00 H HETATM 85 H31 UNL 1 5.795 1.062 -0.710 1.00 0.00 H HETATM 86 H32 UNL 1 6.546 0.191 -3.574 1.00 0.00 H HETATM 87 H33 UNL 1 5.946 1.803 -2.963 1.00 0.00 H HETATM 88 H34 UNL 1 4.161 0.360 -3.996 1.00 0.00 H HETATM 89 H35 UNL 1 4.462 -0.881 -2.762 1.00 0.00 H HETATM 90 H36 UNL 1 3.832 0.738 -1.009 1.00 0.00 H HETATM 91 H37 UNL 1 3.526 2.013 -2.304 1.00 0.00 H HETATM 92 H38 UNL 1 1.366 0.997 -1.940 1.00 0.00 H HETATM 93 H39 UNL 1 2.064 0.524 -3.504 1.00 0.00 H HETATM 94 H40 UNL 1 0.919 -1.313 -2.403 1.00 0.00 H HETATM 95 H41 UNL 1 2.592 -1.704 -2.826 1.00 0.00 H HETATM 96 H42 UNL 1 3.168 -1.381 -0.324 1.00 0.00 H HETATM 97 H43 UNL 1 1.882 -2.574 -0.631 1.00 0.00 H HETATM 98 H44 UNL 1 0.119 -0.987 -0.327 1.00 0.00 H HETATM 99 H45 UNL 1 1.206 0.367 -0.023 1.00 0.00 H HETATM 100 H46 UNL 1 0.842 -2.176 1.667 1.00 0.00 H HETATM 101 H47 UNL 1 2.090 -0.929 2.025 1.00 0.00 H HETATM 102 H48 UNL 1 -1.831 1.268 3.191 1.00 0.00 H HETATM 103 H49 UNL 1 -3.273 0.396 1.271 1.00 0.00 H HETATM 104 H50 UNL 1 -2.597 1.783 0.268 1.00 0.00 H HETATM 105 H51 UNL 1 -6.557 4.141 1.215 1.00 0.00 H HETATM 106 H52 UNL 1 -5.120 4.485 2.251 1.00 0.00 H HETATM 107 H53 UNL 1 -5.854 2.902 3.984 1.00 0.00 H HETATM 108 H54 UNL 1 -6.924 4.295 3.753 1.00 0.00 H HETATM 109 H55 UNL 1 -8.554 2.981 2.522 1.00 0.00 H HETATM 110 H56 UNL 1 -8.202 2.376 4.199 1.00 0.00 H HETATM 111 H57 UNL 1 -6.917 0.504 3.304 1.00 0.00 H HETATM 112 H58 UNL 1 -7.372 0.877 1.630 1.00 0.00 H HETATM 113 H59 UNL 1 -8.933 -0.652 2.476 1.00 0.00 H HETATM 114 H60 UNL 1 -9.257 0.390 3.906 1.00 0.00 H HETATM 115 H61 UNL 1 -10.286 2.122 2.423 1.00 0.00 H HETATM 116 H62 UNL 1 -11.039 0.551 2.245 1.00 0.00 H HETATM 117 H63 UNL 1 -8.828 1.578 0.324 1.00 0.00 H HETATM 118 H64 UNL 1 -10.564 1.762 0.074 1.00 0.00 H HETATM 119 H65 UNL 1 -9.068 -0.911 0.437 1.00 0.00 H HETATM 120 H66 UNL 1 -9.583 -0.240 -1.135 1.00 0.00 H HETATM 121 H67 UNL 1 -11.897 -0.097 -0.193 1.00 0.00 H HETATM 122 H68 UNL 1 -11.348 -1.037 1.234 1.00 0.00 H HETATM 123 H69 UNL 1 -10.555 -2.890 -0.082 1.00 0.00 H HETATM 124 H70 UNL 1 -10.972 -2.106 -1.607 1.00 0.00 H HETATM 125 H71 UNL 1 -12.479 -3.999 -0.650 1.00 0.00 H HETATM 126 H72 UNL 1 -12.903 -2.895 0.691 1.00 0.00 H HETATM 127 H73 UNL 1 -14.689 -3.115 -0.829 1.00 0.00 H HETATM 128 H74 UNL 1 -13.772 -2.616 -2.263 1.00 0.00 H HETATM 129 H75 UNL 1 -13.586 -0.308 -1.341 1.00 0.00 H HETATM 130 H76 UNL 1 -14.468 -0.799 0.164 1.00 0.00 H HETATM 131 H77 UNL 1 -15.906 0.327 -1.399 1.00 0.00 H HETATM 132 H78 UNL 1 -15.527 -0.870 -2.711 1.00 0.00 H HETATM 133 H79 UNL 1 -16.874 -1.403 0.015 1.00 0.00 H HETATM 134 H80 UNL 1 -16.550 -2.706 -1.262 1.00 0.00 H HETATM 135 H81 UNL 1 -17.897 -1.448 -2.887 1.00 0.00 H HETATM 136 H82 UNL 1 -18.209 -0.159 -1.590 1.00 0.00 H HETATM 137 H83 UNL 1 -18.729 -2.973 -0.759 1.00 0.00 H HETATM 138 H84 UNL 1 -19.799 -2.463 -2.103 1.00 0.00 H HETATM 139 H85 UNL 1 -19.791 -1.561 -0.539 1.00 0.00 H HETATM 140 H86 UNL 1 -1.127 3.343 1.061 1.00 0.00 H HETATM 141 H87 UNL 1 -2.055 3.560 2.549 1.00 0.00 H HETATM 142 H88 UNL 1 1.885 5.145 4.123 1.00 0.00 H HETATM 143 H89 UNL 1 -1.559 4.993 4.149 1.00 0.00 H CONECT 1 2 55 56 57 CONECT 2 3 58 59 CONECT 3 4 60 61 CONECT 4 5 62 63 CONECT 5 6 64 65 CONECT 6 7 66 67 CONECT 7 8 68 69 CONECT 8 9 70 71 CONECT 9 10 72 73 CONECT 10 11 74 75 CONECT 11 12 76 77 CONECT 12 13 78 79 CONECT 13 14 80 81 CONECT 14 15 82 83 CONECT 15 16 84 85 CONECT 16 17 86 87 CONECT 17 18 88 89 CONECT 18 19 90 91 CONECT 19 20 92 93 CONECT 20 21 94 95 CONECT 21 22 96 97 CONECT 22 23 98 99 CONECT 23 24 100 101 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 49 102 CONECT 28 29 103 104 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 105 106 CONECT 33 34 107 108 CONECT 34 35 109 110 CONECT 35 36 111 112 CONECT 36 37 113 114 CONECT 37 38 115 116 CONECT 38 39 117 118 CONECT 39 40 119 120 CONECT 40 41 121 122 CONECT 41 42 123 124 CONECT 42 43 125 126 CONECT 43 44 127 128 CONECT 44 45 129 130 CONECT 45 46 131 132 CONECT 46 47 133 134 CONECT 47 48 135 136 CONECT 48 137 138 139 CONECT 49 50 140 141 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 142 CONECT 54 143 END