COMPND HMDB0112561 HETATM 1 C1 UNL 1 12.968 -3.513 -4.664 1.00 0.00 C HETATM 2 C2 UNL 1 13.873 -2.329 -4.417 1.00 0.00 C HETATM 3 C3 UNL 1 14.402 -2.263 -3.014 1.00 0.00 C HETATM 4 C4 UNL 1 13.361 -2.155 -1.953 1.00 0.00 C HETATM 5 C5 UNL 1 12.511 -0.899 -2.119 1.00 0.00 C HETATM 6 C6 UNL 1 13.392 0.280 -2.075 1.00 0.00 C HETATM 7 C7 UNL 1 13.321 1.245 -1.202 1.00 0.00 C HETATM 8 C8 UNL 1 12.331 1.308 -0.109 1.00 0.00 C HETATM 9 C9 UNL 1 11.529 2.564 -0.241 1.00 0.00 C HETATM 10 C10 UNL 1 10.244 2.643 -0.375 1.00 0.00 C HETATM 11 C11 UNL 1 9.349 1.488 -0.420 1.00 0.00 C HETATM 12 C12 UNL 1 8.533 1.411 -1.636 1.00 0.00 C HETATM 13 C13 UNL 1 7.242 1.523 -1.675 1.00 0.00 C HETATM 14 C14 UNL 1 6.345 1.755 -0.554 1.00 0.00 C HETATM 15 C15 UNL 1 6.811 1.924 0.784 1.00 0.00 C HETATM 16 C16 UNL 1 6.481 1.190 1.813 1.00 0.00 C HETATM 17 C17 UNL 1 5.569 0.046 1.879 1.00 0.00 C HETATM 18 C18 UNL 1 6.373 -1.154 2.288 1.00 0.00 C HETATM 19 C19 UNL 1 5.650 -2.420 2.538 1.00 0.00 C HETATM 20 C20 UNL 1 4.790 -2.526 3.725 1.00 0.00 C HETATM 21 C21 UNL 1 3.651 -1.671 4.004 1.00 0.00 C HETATM 22 C22 UNL 1 2.502 -1.640 3.092 1.00 0.00 C HETATM 23 O1 UNL 1 1.830 -2.736 2.949 1.00 0.00 O HETATM 24 O2 UNL 1 2.040 -0.577 2.369 1.00 0.00 O HETATM 25 C23 UNL 1 0.897 -0.596 1.539 1.00 0.00 C HETATM 26 C24 UNL 1 1.163 -0.559 0.070 1.00 0.00 C HETATM 27 O3 UNL 1 -0.030 -0.537 -0.654 1.00 0.00 O HETATM 28 C25 UNL 1 -0.885 0.467 -0.921 1.00 0.00 C HETATM 29 O4 UNL 1 -0.588 1.642 -0.510 1.00 0.00 O HETATM 30 C26 UNL 1 -2.177 0.400 -1.648 1.00 0.00 C HETATM 31 C27 UNL 1 -2.612 -0.992 -2.002 1.00 0.00 C HETATM 32 C28 UNL 1 -2.722 -1.892 -0.821 1.00 0.00 C HETATM 33 C29 UNL 1 -3.626 -1.498 0.266 1.00 0.00 C HETATM 34 C30 UNL 1 -5.084 -1.386 -0.173 1.00 0.00 C HETATM 35 C31 UNL 1 -5.827 -0.959 1.048 1.00 0.00 C HETATM 36 C32 UNL 1 -7.287 -0.795 0.946 1.00 0.00 C HETATM 37 C33 UNL 1 -7.791 0.205 -0.061 1.00 0.00 C HETATM 38 C34 UNL 1 -9.305 0.289 0.102 1.00 0.00 C HETATM 39 C35 UNL 1 -9.968 -0.954 -0.126 1.00 0.00 C HETATM 40 C36 UNL 1 -10.904 -1.158 -1.041 1.00 0.00 C HETATM 41 C37 UNL 1 -11.351 -0.096 -1.922 1.00 0.00 C HETATM 42 C38 UNL 1 -12.773 0.272 -1.733 1.00 0.00 C HETATM 43 C39 UNL 1 -13.884 -0.636 -2.021 1.00 0.00 C HETATM 44 C40 UNL 1 -13.994 -1.958 -1.366 1.00 0.00 C HETATM 45 C41 UNL 1 -15.309 -2.605 -1.721 1.00 0.00 C HETATM 46 C42 UNL 1 -16.537 -1.943 -1.266 1.00 0.00 C HETATM 47 C43 UNL 1 -16.709 -1.910 0.212 1.00 0.00 C HETATM 48 C44 UNL 1 -15.702 -1.184 1.004 1.00 0.00 C HETATM 49 C45 UNL 1 -0.195 0.242 2.095 1.00 0.00 C HETATM 50 O5 UNL 1 0.200 1.559 2.286 1.00 0.00 O HETATM 51 P1 UNL 1 -1.104 2.460 2.879 1.00 0.00 P HETATM 52 O6 UNL 1 -2.340 1.965 2.134 1.00 0.00 O HETATM 53 O7 UNL 1 -1.289 2.286 4.536 1.00 0.00 O HETATM 54 O8 UNL 1 -0.908 4.081 2.508 1.00 0.00 O HETATM 55 C46 UNL 1 0.404 4.343 2.125 1.00 0.00 C HETATM 56 C47 UNL 1 0.501 5.816 1.792 1.00 0.00 C HETATM 57 N1 UNL 1 -0.401 6.138 0.709 1.00 0.00 N HETATM 58 C48 UNL 1 1.867 6.200 1.417 1.00 0.00 C HETATM 59 O9 UNL 1 2.877 6.013 2.166 1.00 0.00 O HETATM 60 O10 UNL 1 2.112 6.799 0.197 1.00 0.00 O HETATM 61 H1 UNL 1 13.205 -4.347 -3.988 1.00 0.00 H HETATM 62 H2 UNL 1 13.108 -3.859 -5.713 1.00 0.00 H HETATM 63 H3 UNL 1 11.918 -3.140 -4.564 1.00 0.00 H HETATM 64 H4 UNL 1 14.751 -2.435 -5.101 1.00 0.00 H HETATM 65 H5 UNL 1 13.340 -1.387 -4.623 1.00 0.00 H HETATM 66 H6 UNL 1 14.995 -3.196 -2.820 1.00 0.00 H HETATM 67 H7 UNL 1 15.150 -1.447 -2.986 1.00 0.00 H HETATM 68 H8 UNL 1 12.663 -3.022 -2.086 1.00 0.00 H HETATM 69 H9 UNL 1 13.799 -2.202 -0.949 1.00 0.00 H HETATM 70 H10 UNL 1 11.802 -0.898 -1.305 1.00 0.00 H HETATM 71 H11 UNL 1 12.021 -1.025 -3.123 1.00 0.00 H HETATM 72 H12 UNL 1 14.208 0.395 -2.834 1.00 0.00 H HETATM 73 H13 UNL 1 14.046 2.105 -1.255 1.00 0.00 H HETATM 74 H14 UNL 1 11.798 0.418 0.141 1.00 0.00 H HETATM 75 H15 UNL 1 12.949 1.524 0.852 1.00 0.00 H HETATM 76 H16 UNL 1 12.080 3.539 -0.220 1.00 0.00 H HETATM 77 H17 UNL 1 9.772 3.636 -0.464 1.00 0.00 H HETATM 78 H18 UNL 1 10.088 0.565 -0.617 1.00 0.00 H HETATM 79 H19 UNL 1 8.965 1.198 0.526 1.00 0.00 H HETATM 80 H20 UNL 1 9.048 1.243 -2.623 1.00 0.00 H HETATM 81 H21 UNL 1 6.780 1.425 -2.711 1.00 0.00 H HETATM 82 H22 UNL 1 5.594 2.598 -0.847 1.00 0.00 H HETATM 83 H23 UNL 1 5.619 0.871 -0.571 1.00 0.00 H HETATM 84 H24 UNL 1 7.494 2.787 0.984 1.00 0.00 H HETATM 85 H25 UNL 1 6.955 1.468 2.777 1.00 0.00 H HETATM 86 H26 UNL 1 5.092 -0.234 0.906 1.00 0.00 H HETATM 87 H27 UNL 1 4.696 0.269 2.535 1.00 0.00 H HETATM 88 H28 UNL 1 7.005 -0.848 3.187 1.00 0.00 H HETATM 89 H29 UNL 1 7.167 -1.274 1.488 1.00 0.00 H HETATM 90 H30 UNL 1 6.464 -3.214 2.671 1.00 0.00 H HETATM 91 H31 UNL 1 5.096 -2.781 1.630 1.00 0.00 H HETATM 92 H32 UNL 1 4.404 -3.613 3.740 1.00 0.00 H HETATM 93 H33 UNL 1 5.463 -2.514 4.670 1.00 0.00 H HETATM 94 H34 UNL 1 3.866 -0.625 4.356 1.00 0.00 H HETATM 95 H35 UNL 1 3.235 -2.098 5.032 1.00 0.00 H HETATM 96 H36 UNL 1 0.499 -1.694 1.727 1.00 0.00 H HETATM 97 H37 UNL 1 1.742 -1.512 -0.155 1.00 0.00 H HETATM 98 H38 UNL 1 1.811 0.320 -0.180 1.00 0.00 H HETATM 99 H39 UNL 1 -1.992 0.925 -2.632 1.00 0.00 H HETATM 100 H40 UNL 1 -2.913 1.009 -1.126 1.00 0.00 H HETATM 101 H41 UNL 1 -1.864 -1.429 -2.689 1.00 0.00 H HETATM 102 H42 UNL 1 -3.592 -0.918 -2.481 1.00 0.00 H HETATM 103 H43 UNL 1 -3.110 -2.879 -1.228 1.00 0.00 H HETATM 104 H44 UNL 1 -1.729 -2.178 -0.399 1.00 0.00 H HETATM 105 H45 UNL 1 -3.315 -0.609 0.846 1.00 0.00 H HETATM 106 H46 UNL 1 -3.637 -2.335 1.029 1.00 0.00 H HETATM 107 H47 UNL 1 -5.460 -2.357 -0.548 1.00 0.00 H HETATM 108 H48 UNL 1 -5.149 -0.679 -1.010 1.00 0.00 H HETATM 109 H49 UNL 1 -5.350 -0.042 1.507 1.00 0.00 H HETATM 110 H50 UNL 1 -5.627 -1.752 1.827 1.00 0.00 H HETATM 111 H51 UNL 1 -7.663 -0.415 1.944 1.00 0.00 H HETATM 112 H52 UNL 1 -7.821 -1.768 0.807 1.00 0.00 H HETATM 113 H53 UNL 1 -7.303 1.181 0.054 1.00 0.00 H HETATM 114 H54 UNL 1 -7.648 -0.214 -1.103 1.00 0.00 H HETATM 115 H55 UNL 1 -9.408 0.567 1.221 1.00 0.00 H HETATM 116 H56 UNL 1 -9.702 1.205 -0.380 1.00 0.00 H HETATM 117 H57 UNL 1 -9.729 -1.827 0.484 1.00 0.00 H HETATM 118 H58 UNL 1 -11.339 -2.160 -1.150 1.00 0.00 H HETATM 119 H59 UNL 1 -10.733 0.826 -1.940 1.00 0.00 H HETATM 120 H60 UNL 1 -11.261 -0.436 -3.029 1.00 0.00 H HETATM 121 H61 UNL 1 -12.899 1.265 -2.293 1.00 0.00 H HETATM 122 H62 UNL 1 -12.912 0.661 -0.651 1.00 0.00 H HETATM 123 H63 UNL 1 -14.836 -0.068 -1.760 1.00 0.00 H HETATM 124 H64 UNL 1 -14.038 -0.751 -3.164 1.00 0.00 H HETATM 125 H65 UNL 1 -13.253 -2.705 -1.840 1.00 0.00 H HETATM 126 H66 UNL 1 -13.721 -1.933 -0.334 1.00 0.00 H HETATM 127 H67 UNL 1 -15.281 -3.630 -1.225 1.00 0.00 H HETATM 128 H68 UNL 1 -15.289 -2.764 -2.843 1.00 0.00 H HETATM 129 H69 UNL 1 -16.623 -0.901 -1.711 1.00 0.00 H HETATM 130 H70 UNL 1 -17.410 -2.531 -1.741 1.00 0.00 H HETATM 131 H71 UNL 1 -16.737 -2.973 0.625 1.00 0.00 H HETATM 132 H72 UNL 1 -17.754 -1.518 0.396 1.00 0.00 H HETATM 133 H73 UNL 1 -16.268 -0.670 1.872 1.00 0.00 H HETATM 134 H74 UNL 1 -14.981 -1.829 1.573 1.00 0.00 H HETATM 135 H75 UNL 1 -15.205 -0.336 0.515 1.00 0.00 H HETATM 136 H76 UNL 1 -0.458 -0.206 3.119 1.00 0.00 H HETATM 137 H77 UNL 1 -1.115 0.114 1.523 1.00 0.00 H HETATM 138 H78 UNL 1 -0.527 1.856 4.981 1.00 0.00 H HETATM 139 H79 UNL 1 0.696 3.755 1.249 1.00 0.00 H HETATM 140 H80 UNL 1 1.112 4.117 2.940 1.00 0.00 H HETATM 141 H81 UNL 1 0.216 6.391 2.721 1.00 0.00 H HETATM 142 H82 UNL 1 -0.747 7.093 0.851 1.00 0.00 H HETATM 143 H83 UNL 1 0.076 6.109 -0.218 1.00 0.00 H HETATM 144 H84 UNL 1 1.795 7.723 -0.013 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 64 65 CONECT 3 4 66 67 CONECT 4 5 68 69 CONECT 5 6 70 71 CONECT 6 7 7 72 CONECT 7 8 73 CONECT 8 9 74 75 CONECT 9 10 10 76 CONECT 10 11 77 CONECT 11 12 78 79 CONECT 12 13 13 80 CONECT 13 14 81 CONECT 14 15 82 83 CONECT 15 16 16 84 CONECT 16 17 85 CONECT 17 18 86 87 CONECT 18 19 88 89 CONECT 19 20 90 91 CONECT 20 21 92 93 CONECT 21 22 94 95 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 49 96 CONECT 26 27 97 98 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 99 100 CONECT 31 32 101 102 CONECT 32 33 103 104 CONECT 33 34 105 106 CONECT 34 35 107 108 CONECT 35 36 109 110 CONECT 36 37 111 112 CONECT 37 38 113 114 CONECT 38 39 115 116 CONECT 39 40 40 117 CONECT 40 41 118 CONECT 41 42 119 120 CONECT 42 43 121 122 CONECT 43 44 123 124 CONECT 44 45 125 126 CONECT 45 46 127 128 CONECT 46 47 129 130 CONECT 47 48 131 132 CONECT 48 133 134 135 CONECT 49 50 136 137 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 138 CONECT 54 55 CONECT 55 56 139 140 CONECT 56 57 58 141 CONECT 57 142 143 CONECT 58 59 59 60 CONECT 60 144 END