COMPND HMDB0285827 HETATM 1 C1 UNL 1 2.571 -9.762 -11.802 1.00 0.00 C HETATM 2 C2 UNL 1 2.113 -9.208 -13.129 1.00 0.00 C HETATM 3 C3 UNL 1 2.140 -7.696 -13.118 1.00 0.00 C HETATM 4 C4 UNL 1 1.215 -7.170 -12.080 1.00 0.00 C HETATM 5 C5 UNL 1 1.158 -5.669 -11.959 1.00 0.00 C HETATM 6 C6 UNL 1 2.389 -4.989 -11.607 1.00 0.00 C HETATM 7 C7 UNL 1 2.527 -4.289 -10.507 1.00 0.00 C HETATM 8 C8 UNL 1 1.487 -4.111 -9.504 1.00 0.00 C HETATM 9 C9 UNL 1 1.022 -2.750 -9.238 1.00 0.00 C HETATM 10 C10 UNL 1 1.134 -2.210 -8.064 1.00 0.00 C HETATM 11 C11 UNL 1 1.718 -2.882 -6.946 1.00 0.00 C HETATM 12 C12 UNL 1 1.815 -2.341 -5.716 1.00 0.00 C HETATM 13 C13 UNL 1 2.430 -3.086 -4.637 1.00 0.00 C HETATM 14 C14 UNL 1 2.552 -2.671 -3.386 1.00 0.00 C HETATM 15 C15 UNL 1 3.212 -3.590 -2.449 1.00 0.00 C HETATM 16 S1 UNL 1 3.645 -2.814 -0.874 1.00 0.00 S HETATM 17 C16 UNL 1 2.305 -2.582 0.241 1.00 0.00 C HETATM 18 C17 UNL 1 1.269 -1.500 -0.115 1.00 0.00 C HETATM 19 N1 UNL 1 1.915 -0.226 -0.142 1.00 0.00 N HETATM 20 C18 UNL 1 0.179 -1.622 0.895 1.00 0.00 C HETATM 21 O1 UNL 1 -0.646 -2.585 0.634 1.00 0.00 O HETATM 22 O2 UNL 1 -0.003 -0.860 2.021 1.00 0.00 O HETATM 23 C19 UNL 1 -1.127 -1.269 2.834 1.00 0.00 C HETATM 24 C20 UNL 1 -1.161 -0.548 4.162 1.00 0.00 C HETATM 25 C21 UNL 1 -2.033 -1.329 5.099 1.00 0.00 C HETATM 26 O3 UNL 1 -1.904 -0.966 6.437 1.00 0.00 O HETATM 27 P1 UNL 1 -2.951 -1.929 7.388 1.00 0.00 P HETATM 28 O4 UNL 1 -4.282 -1.952 6.663 1.00 0.00 O HETATM 29 O5 UNL 1 -2.328 -3.482 7.458 1.00 0.00 O1- HETATM 30 O6 UNL 1 -3.109 -1.351 8.949 1.00 0.00 O HETATM 31 C22 UNL 1 -3.039 0.048 9.000 1.00 0.00 C HETATM 32 C23 UNL 1 -3.209 0.512 10.428 1.00 0.00 C HETATM 33 N2 UNL 1 -3.149 1.961 10.523 1.00 0.00 N1+ HETATM 34 C24 UNL 1 -1.872 2.447 10.989 1.00 0.00 C HETATM 35 C25 UNL 1 -3.391 2.577 9.226 1.00 0.00 C HETATM 36 C26 UNL 1 -4.165 2.428 11.443 1.00 0.00 C HETATM 37 O7 UNL 1 -1.450 0.776 4.191 1.00 0.00 O HETATM 38 C27 UNL 1 -0.728 1.906 4.323 1.00 0.00 C HETATM 39 O8 UNL 1 0.529 1.772 4.426 1.00 0.00 O HETATM 40 C28 UNL 1 -1.333 3.276 4.357 1.00 0.00 C HETATM 41 C29 UNL 1 -0.368 4.377 4.183 1.00 0.00 C HETATM 42 C30 UNL 1 -1.107 5.736 4.345 1.00 0.00 C HETATM 43 C31 UNL 1 -1.550 5.909 5.744 1.00 0.00 C HETATM 44 C32 UNL 1 -2.373 7.076 6.095 1.00 0.00 C HETATM 45 C33 UNL 1 -1.920 8.449 5.781 1.00 0.00 C HETATM 46 C34 UNL 1 -1.955 8.797 4.325 1.00 0.00 C HETATM 47 C35 UNL 1 -1.457 10.215 4.083 1.00 0.00 C HETATM 48 C36 UNL 1 -1.525 10.523 2.619 1.00 0.00 C HETATM 49 C37 UNL 1 -2.927 10.453 2.123 1.00 0.00 C HETATM 50 C38 UNL 1 -3.065 10.798 0.638 1.00 0.00 C HETATM 51 C39 UNL 1 -2.262 9.882 -0.239 1.00 0.00 C HETATM 52 C40 UNL 1 -2.652 8.432 -0.094 1.00 0.00 C HETATM 53 C41 UNL 1 -1.784 7.611 -1.028 1.00 0.00 C HETATM 54 C42 UNL 1 2.307 -4.798 -2.170 1.00 0.00 C HETATM 55 O9 UNL 1 2.060 -5.451 -3.358 1.00 0.00 O HETATM 56 C43 UNL 1 3.091 -5.764 -1.279 1.00 0.00 C HETATM 57 C44 UNL 1 2.257 -6.961 -0.967 1.00 0.00 C HETATM 58 C45 UNL 1 3.002 -7.938 -0.072 1.00 0.00 C HETATM 59 C46 UNL 1 2.178 -9.120 0.241 1.00 0.00 C HETATM 60 O10 UNL 1 0.999 -9.242 -0.205 1.00 0.00 O HETATM 61 O11 UNL 1 2.669 -10.135 1.035 1.00 0.00 O HETATM 62 H1 UNL 1 3.390 -10.498 -11.968 1.00 0.00 H HETATM 63 H2 UNL 1 2.852 -8.978 -11.085 1.00 0.00 H HETATM 64 H3 UNL 1 1.745 -10.349 -11.339 1.00 0.00 H HETATM 65 H4 UNL 1 2.748 -9.627 -13.935 1.00 0.00 H HETATM 66 H5 UNL 1 1.081 -9.590 -13.313 1.00 0.00 H HETATM 67 H6 UNL 1 3.185 -7.360 -12.878 1.00 0.00 H HETATM 68 H7 UNL 1 1.866 -7.364 -14.132 1.00 0.00 H HETATM 69 H8 UNL 1 1.361 -7.607 -11.093 1.00 0.00 H HETATM 70 H9 UNL 1 0.158 -7.489 -12.382 1.00 0.00 H HETATM 71 H10 UNL 1 0.968 -5.347 -13.066 1.00 0.00 H HETATM 72 H11 UNL 1 0.242 -5.424 -11.435 1.00 0.00 H HETATM 73 H12 UNL 1 3.225 -5.088 -12.322 1.00 0.00 H HETATM 74 H13 UNL 1 3.517 -3.807 -10.373 1.00 0.00 H HETATM 75 H14 UNL 1 0.525 -4.681 -9.747 1.00 0.00 H HETATM 76 H15 UNL 1 1.834 -4.674 -8.601 1.00 0.00 H HETATM 77 H16 UNL 1 0.563 -2.215 -10.087 1.00 0.00 H HETATM 78 H17 UNL 1 0.761 -1.167 -7.923 1.00 0.00 H HETATM 79 H18 UNL 1 2.137 -3.887 -6.974 1.00 0.00 H HETATM 80 H19 UNL 1 1.440 -1.352 -5.518 1.00 0.00 H HETATM 81 H20 UNL 1 2.845 -4.061 -4.873 1.00 0.00 H HETATM 82 H21 UNL 1 2.182 -1.709 -3.117 1.00 0.00 H HETATM 83 H22 UNL 1 4.139 -3.967 -2.924 1.00 0.00 H HETATM 84 H23 UNL 1 1.768 -3.522 0.516 1.00 0.00 H HETATM 85 H24 UNL 1 2.711 -2.215 1.239 1.00 0.00 H HETATM 86 H25 UNL 1 0.884 -1.736 -1.128 1.00 0.00 H HETATM 87 H26 UNL 1 1.215 0.459 -0.512 1.00 0.00 H HETATM 88 H27 UNL 1 2.175 0.132 0.803 1.00 0.00 H HETATM 89 H28 UNL 1 -0.975 -2.339 3.034 1.00 0.00 H HETATM 90 H29 UNL 1 -2.066 -1.161 2.251 1.00 0.00 H HETATM 91 H30 UNL 1 -0.052 -0.715 4.501 1.00 0.00 H HETATM 92 H31 UNL 1 -3.102 -1.071 4.831 1.00 0.00 H HETATM 93 H32 UNL 1 -1.916 -2.428 4.966 1.00 0.00 H HETATM 94 H33 UNL 1 -2.012 0.293 8.631 1.00 0.00 H HETATM 95 H34 UNL 1 -3.853 0.466 8.396 1.00 0.00 H HETATM 96 H35 UNL 1 -2.434 0.103 11.100 1.00 0.00 H HETATM 97 H36 UNL 1 -4.202 0.161 10.775 1.00 0.00 H HETATM 98 H37 UNL 1 -2.061 3.401 11.536 1.00 0.00 H HETATM 99 H38 UNL 1 -1.173 2.691 10.174 1.00 0.00 H HETATM 100 H39 UNL 1 -1.385 1.744 11.701 1.00 0.00 H HETATM 101 H40 UNL 1 -2.631 2.219 8.521 1.00 0.00 H HETATM 102 H41 UNL 1 -3.219 3.662 9.341 1.00 0.00 H HETATM 103 H42 UNL 1 -4.427 2.373 8.863 1.00 0.00 H HETATM 104 H43 UNL 1 -4.683 1.536 11.857 1.00 0.00 H HETATM 105 H44 UNL 1 -4.886 3.049 10.882 1.00 0.00 H HETATM 106 H45 UNL 1 -3.736 3.060 12.251 1.00 0.00 H HETATM 107 H46 UNL 1 -2.024 3.388 5.183 1.00 0.00 H HETATM 108 H47 UNL 1 -2.004 3.278 3.430 1.00 0.00 H HETATM 109 H48 UNL 1 0.100 4.413 3.167 1.00 0.00 H HETATM 110 H49 UNL 1 0.411 4.381 4.977 1.00 0.00 H HETATM 111 H50 UNL 1 -1.881 5.786 3.579 1.00 0.00 H HETATM 112 H51 UNL 1 -0.281 6.492 4.165 1.00 0.00 H HETATM 113 H52 UNL 1 -0.612 5.922 6.426 1.00 0.00 H HETATM 114 H53 UNL 1 -2.108 4.989 6.093 1.00 0.00 H HETATM 115 H54 UNL 1 -2.611 7.025 7.228 1.00 0.00 H HETATM 116 H55 UNL 1 -3.400 6.895 5.607 1.00 0.00 H HETATM 117 H56 UNL 1 -2.540 9.215 6.345 1.00 0.00 H HETATM 118 H57 UNL 1 -0.846 8.586 6.117 1.00 0.00 H HETATM 119 H58 UNL 1 -1.459 8.152 3.634 1.00 0.00 H HETATM 120 H59 UNL 1 -3.055 8.799 4.046 1.00 0.00 H HETATM 121 H60 UNL 1 -0.414 10.303 4.483 1.00 0.00 H HETATM 122 H61 UNL 1 -2.155 10.871 4.672 1.00 0.00 H HETATM 123 H62 UNL 1 -0.931 9.724 2.098 1.00 0.00 H HETATM 124 H63 UNL 1 -1.111 11.529 2.379 1.00 0.00 H HETATM 125 H64 UNL 1 -3.454 9.511 2.322 1.00 0.00 H HETATM 126 H65 UNL 1 -3.515 11.249 2.652 1.00 0.00 H HETATM 127 H66 UNL 1 -4.149 10.762 0.418 1.00 0.00 H HETATM 128 H67 UNL 1 -2.632 11.816 0.528 1.00 0.00 H HETATM 129 H68 UNL 1 -2.474 10.178 -1.293 1.00 0.00 H HETATM 130 H69 UNL 1 -1.178 10.033 0.024 1.00 0.00 H HETATM 131 H70 UNL 1 -3.725 8.318 -0.265 1.00 0.00 H HETATM 132 H71 UNL 1 -2.446 8.091 0.966 1.00 0.00 H HETATM 133 H72 UNL 1 -0.953 8.254 -1.387 1.00 0.00 H HETATM 134 H73 UNL 1 -2.392 7.179 -1.857 1.00 0.00 H HETATM 135 H74 UNL 1 -1.350 6.723 -0.500 1.00 0.00 H HETATM 136 H75 UNL 1 1.358 -4.475 -1.708 1.00 0.00 H HETATM 137 H76 UNL 1 2.493 -6.321 -3.459 1.00 0.00 H HETATM 138 H77 UNL 1 3.980 -6.059 -1.912 1.00 0.00 H HETATM 139 H78 UNL 1 3.483 -5.235 -0.416 1.00 0.00 H HETATM 140 H79 UNL 1 1.869 -7.437 -1.883 1.00 0.00 H HETATM 141 H80 UNL 1 1.375 -6.604 -0.374 1.00 0.00 H HETATM 142 H81 UNL 1 4.012 -8.202 -0.492 1.00 0.00 H HETATM 143 H82 UNL 1 3.223 -7.380 0.885 1.00 0.00 H HETATM 144 H83 UNL 1 2.732 -11.106 0.743 1.00 0.00 H CONECT 1 2 62 63 64 CONECT 2 3 65 66 CONECT 3 4 67 68 CONECT 4 5 69 70 CONECT 5 6 71 72 CONECT 6 7 7 73 CONECT 7 8 74 CONECT 8 9 75 76 CONECT 9 10 10 77 CONECT 10 11 78 CONECT 11 12 12 79 CONECT 12 13 80 CONECT 13 14 14 81 CONECT 14 15 82 CONECT 15 16 54 83 CONECT 16 17 CONECT 17 18 84 85 CONECT 18 19 20 86 CONECT 19 87 88 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 89 90 CONECT 24 25 37 91 CONECT 25 26 92 93 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 30 31 CONECT 31 32 94 95 CONECT 32 33 96 97 CONECT 33 34 35 36 CONECT 34 98 99 100 CONECT 35 101 102 103 CONECT 36 104 105 106 CONECT 37 38 CONECT 38 39 39 40 CONECT 40 41 107 108 CONECT 41 42 109 110 CONECT 42 43 111 112 CONECT 43 44 113 114 CONECT 44 45 115 116 CONECT 45 46 117 118 CONECT 46 47 119 120 CONECT 47 48 121 122 CONECT 48 49 123 124 CONECT 49 50 125 126 CONECT 50 51 127 128 CONECT 51 52 129 130 CONECT 52 53 131 132 CONECT 53 133 134 135 CONECT 54 55 56 136 CONECT 55 137 CONECT 56 57 138 139 CONECT 57 58 140 141 CONECT 58 59 142 143 CONECT 59 60 60 61 CONECT 61 144 END