COMPND HMDB0039256 HETATM 1 O1 UNL 1 5.168 0.484 3.815 1.00 0.00 O HETATM 2 C1 UNL 1 4.650 0.371 2.684 1.00 0.00 C HETATM 3 O2 UNL 1 5.501 0.419 1.584 1.00 0.00 O HETATM 4 C2 UNL 1 6.897 0.562 1.708 1.00 0.00 C HETATM 5 O3 UNL 1 7.515 1.466 0.913 1.00 0.00 O HETATM 6 C3 UNL 1 8.836 1.633 1.276 1.00 0.00 C HETATM 7 C4 UNL 1 9.604 2.248 0.112 1.00 0.00 C HETATM 8 O4 UNL 1 10.888 2.387 0.489 1.00 0.00 O HETATM 9 C5 UNL 1 11.780 2.995 1.236 1.00 0.00 C HETATM 10 O5 UNL 1 11.584 3.727 2.294 1.00 0.00 O HETATM 11 C6 UNL 1 13.212 2.904 0.930 1.00 0.00 C HETATM 12 C7 UNL 1 14.091 3.777 1.575 1.00 0.00 C HETATM 13 C8 UNL 1 15.456 3.795 1.401 1.00 0.00 C HETATM 14 O6 UNL 1 16.272 4.696 2.078 1.00 0.00 O HETATM 15 C9 UNL 1 15.973 2.866 0.516 1.00 0.00 C HETATM 16 O7 UNL 1 17.356 2.876 0.332 1.00 0.00 O HETATM 17 C10 UNL 1 15.162 1.978 -0.146 1.00 0.00 C HETATM 18 O8 UNL 1 15.810 1.102 -0.979 1.00 0.00 O HETATM 19 C11 UNL 1 13.758 1.967 0.033 1.00 0.00 C HETATM 20 C12 UNL 1 13.020 0.987 -0.769 1.00 0.00 C HETATM 21 C13 UNL 1 12.222 -0.064 -0.306 1.00 0.00 C HETATM 22 C14 UNL 1 11.741 -0.988 -1.260 1.00 0.00 C HETATM 23 C15 UNL 1 12.005 -0.904 -2.604 1.00 0.00 C HETATM 24 O9 UNL 1 11.489 -1.862 -3.493 1.00 0.00 O HETATM 25 C16 UNL 1 12.781 0.131 -3.059 1.00 0.00 C HETATM 26 O10 UNL 1 13.104 0.312 -4.388 1.00 0.00 O HETATM 27 C17 UNL 1 13.264 1.042 -2.131 1.00 0.00 C HETATM 28 O11 UNL 1 14.058 2.104 -2.621 1.00 0.00 O HETATM 29 C18 UNL 1 11.779 -0.322 1.043 1.00 0.00 C HETATM 30 O12 UNL 1 12.317 -1.395 1.545 1.00 0.00 O HETATM 31 O13 UNL 1 10.891 0.397 1.836 1.00 0.00 O HETATM 32 C19 UNL 1 9.487 0.395 1.797 1.00 0.00 C HETATM 33 C20 UNL 1 8.898 -0.845 1.097 1.00 0.00 C HETATM 34 O14 UNL 1 9.429 -1.945 1.770 1.00 0.00 O HETATM 35 C21 UNL 1 7.426 -0.841 1.284 1.00 0.00 C HETATM 36 O15 UNL 1 6.994 -1.774 2.223 1.00 0.00 O HETATM 37 C22 UNL 1 3.208 0.185 2.581 1.00 0.00 C HETATM 38 C23 UNL 1 2.484 0.009 3.746 1.00 0.00 C HETATM 39 C24 UNL 1 1.126 -0.231 3.715 1.00 0.00 C HETATM 40 O16 UNL 1 0.400 -0.407 4.885 1.00 0.00 O HETATM 41 C25 UNL 1 0.481 -0.294 2.460 1.00 0.00 C HETATM 42 O17 UNL 1 -0.877 -0.536 2.461 1.00 0.00 O HETATM 43 C26 UNL 1 1.145 -0.125 1.288 1.00 0.00 C HETATM 44 O18 UNL 1 0.617 -0.161 0.051 1.00 0.00 O HETATM 45 C27 UNL 1 0.080 -1.140 -0.737 1.00 0.00 C HETATM 46 C28 UNL 1 1.032 -1.923 -1.438 1.00 0.00 C HETATM 47 O19 UNL 1 2.377 -1.643 -1.265 1.00 0.00 O HETATM 48 C29 UNL 1 0.558 -2.910 -2.244 1.00 0.00 C HETATM 49 O20 UNL 1 1.540 -3.664 -2.928 1.00 0.00 O HETATM 50 C30 UNL 1 -0.762 -3.186 -2.411 1.00 0.00 C HETATM 51 O21 UNL 1 -1.083 -4.207 -3.259 1.00 0.00 O HETATM 52 C31 UNL 1 -1.710 -2.396 -1.700 1.00 0.00 C HETATM 53 C32 UNL 1 -1.290 -1.365 -0.862 1.00 0.00 C HETATM 54 C33 UNL 1 -2.222 -0.392 -0.234 1.00 0.00 C HETATM 55 O22 UNL 1 -1.656 0.811 -0.286 1.00 0.00 O HETATM 56 O23 UNL 1 -3.377 -0.424 0.317 1.00 0.00 O HETATM 57 C34 UNL 1 -4.653 -0.638 0.578 1.00 0.00 C HETATM 58 C35 UNL 1 -4.897 -1.105 2.049 1.00 0.00 C HETATM 59 C36 UNL 1 -4.135 -2.314 2.396 1.00 0.00 C HETATM 60 O24 UNL 1 -3.473 -2.978 1.390 1.00 0.00 O HETATM 61 C37 UNL 1 -3.773 -3.740 0.333 1.00 0.00 C HETATM 62 O25 UNL 1 -3.910 -5.054 0.495 1.00 0.00 O HETATM 63 C38 UNL 1 -3.998 -3.417 -1.086 1.00 0.00 C HETATM 64 C39 UNL 1 -5.256 -3.830 -1.590 1.00 0.00 C HETATM 65 C40 UNL 1 -5.613 -3.692 -2.909 1.00 0.00 C HETATM 66 O26 UNL 1 -6.845 -4.096 -3.390 1.00 0.00 O HETATM 67 C41 UNL 1 -4.721 -3.136 -3.780 1.00 0.00 C HETATM 68 O27 UNL 1 -5.015 -2.968 -5.134 1.00 0.00 O HETATM 69 C42 UNL 1 -3.487 -2.726 -3.311 1.00 0.00 C HETATM 70 O28 UNL 1 -2.558 -2.158 -4.192 1.00 0.00 O HETATM 71 C43 UNL 1 -3.090 -2.849 -1.966 1.00 0.00 C HETATM 72 O29 UNL 1 -6.231 -1.203 2.309 1.00 0.00 O HETATM 73 C44 UNL 1 -7.028 -1.232 1.176 1.00 0.00 C HETATM 74 O30 UNL 1 -8.393 -1.467 1.501 1.00 0.00 O HETATM 75 C45 UNL 1 -8.996 -2.624 1.070 1.00 0.00 C HETATM 76 O31 UNL 1 -8.292 -3.453 0.401 1.00 0.00 O HETATM 77 C46 UNL 1 -10.372 -2.980 1.317 1.00 0.00 C HETATM 78 C47 UNL 1 -11.292 -2.183 1.958 1.00 0.00 C HETATM 79 C48 UNL 1 -12.601 -2.592 2.176 1.00 0.00 C HETATM 80 O32 UNL 1 -13.526 -1.797 2.819 1.00 0.00 O HETATM 81 C49 UNL 1 -13.021 -3.847 1.740 1.00 0.00 C HETATM 82 O33 UNL 1 -14.327 -4.279 1.946 1.00 0.00 O HETATM 83 C50 UNL 1 -12.117 -4.659 1.098 1.00 0.00 C HETATM 84 O34 UNL 1 -12.536 -5.921 0.660 1.00 0.00 O HETATM 85 C51 UNL 1 -10.830 -4.221 0.900 1.00 0.00 C HETATM 86 C52 UNL 1 -6.950 0.095 0.469 1.00 0.00 C HETATM 87 O35 UNL 1 -7.865 1.029 0.938 1.00 0.00 O HETATM 88 C53 UNL 1 -7.729 2.178 1.667 1.00 0.00 C HETATM 89 O36 UNL 1 -7.732 2.094 2.984 1.00 0.00 O HETATM 90 C54 UNL 1 -7.587 3.497 1.063 1.00 0.00 C HETATM 91 C55 UNL 1 -7.328 4.520 1.981 1.00 0.00 C HETATM 92 C56 UNL 1 -7.305 5.858 1.630 1.00 0.00 C HETATM 93 O37 UNL 1 -7.044 6.816 2.581 1.00 0.00 O HETATM 94 C57 UNL 1 -7.549 6.165 0.317 1.00 0.00 C HETATM 95 O38 UNL 1 -7.551 7.501 -0.137 1.00 0.00 O HETATM 96 C58 UNL 1 -7.807 5.207 -0.640 1.00 0.00 C HETATM 97 O39 UNL 1 -8.033 5.650 -1.911 1.00 0.00 O HETATM 98 C59 UNL 1 -7.824 3.844 -0.258 1.00 0.00 C HETATM 99 C60 UNL 1 -8.101 2.957 -1.392 1.00 0.00 C HETATM 100 C61 UNL 1 -7.292 1.976 -1.937 1.00 0.00 C HETATM 101 C62 UNL 1 -7.805 1.235 -3.015 1.00 0.00 C HETATM 102 C63 UNL 1 -9.059 1.436 -3.555 1.00 0.00 C HETATM 103 O40 UNL 1 -9.462 0.636 -4.624 1.00 0.00 O HETATM 104 C64 UNL 1 -9.829 2.425 -2.987 1.00 0.00 C HETATM 105 O41 UNL 1 -11.108 2.636 -3.536 1.00 0.00 O HETATM 106 C65 UNL 1 -9.391 3.185 -1.933 1.00 0.00 C HETATM 107 O42 UNL 1 -10.243 4.151 -1.449 1.00 0.00 O HETATM 108 C66 UNL 1 -5.908 1.688 -1.638 1.00 0.00 C HETATM 109 O43 UNL 1 -5.083 1.537 -2.663 1.00 0.00 O HETATM 110 O44 UNL 1 -5.266 1.537 -0.431 1.00 0.00 O HETATM 111 C67 UNL 1 -5.512 0.609 0.556 1.00 0.00 C HETATM 112 C68 UNL 1 2.538 0.118 1.407 1.00 0.00 C HETATM 113 H1 UNL 1 7.190 0.694 2.764 1.00 0.00 H HETATM 114 H2 UNL 1 8.879 2.419 2.081 1.00 0.00 H HETATM 115 H3 UNL 1 9.066 3.144 -0.261 1.00 0.00 H HETATM 116 H4 UNL 1 9.520 1.517 -0.735 1.00 0.00 H HETATM 117 H5 UNL 1 13.676 4.513 2.273 1.00 0.00 H HETATM 118 H6 UNL 1 15.947 5.373 2.724 1.00 0.00 H HETATM 119 H7 UNL 1 17.816 2.233 -0.291 1.00 0.00 H HETATM 120 H8 UNL 1 15.477 0.384 -1.559 1.00 0.00 H HETATM 121 H9 UNL 1 11.151 -1.869 -0.946 1.00 0.00 H HETATM 122 H10 UNL 1 11.695 -1.775 -4.469 1.00 0.00 H HETATM 123 H11 UNL 1 12.826 -0.262 -5.133 1.00 0.00 H HETATM 124 H12 UNL 1 14.264 2.188 -3.591 1.00 0.00 H HETATM 125 H13 UNL 1 9.176 0.278 2.866 1.00 0.00 H HETATM 126 H14 UNL 1 9.161 -0.825 0.018 1.00 0.00 H HETATM 127 H15 UNL 1 9.036 -2.774 1.398 1.00 0.00 H HETATM 128 H16 UNL 1 6.883 -1.058 0.345 1.00 0.00 H HETATM 129 H17 UNL 1 6.274 -2.349 1.908 1.00 0.00 H HETATM 130 H18 UNL 1 3.014 0.066 4.702 1.00 0.00 H HETATM 131 H19 UNL 1 -0.559 -0.580 4.994 1.00 0.00 H HETATM 132 H20 UNL 1 -1.478 -0.673 3.233 1.00 0.00 H HETATM 133 H21 UNL 1 3.025 -2.239 -1.798 1.00 0.00 H HETATM 134 H22 UNL 1 1.268 -4.418 -3.552 1.00 0.00 H HETATM 135 H23 UNL 1 -1.937 -4.624 -3.511 1.00 0.00 H HETATM 136 H24 UNL 1 -5.194 -1.326 -0.128 1.00 0.00 H HETATM 137 H25 UNL 1 -4.529 -0.193 2.626 1.00 0.00 H HETATM 138 H26 UNL 1 -3.407 -2.011 3.217 1.00 0.00 H HETATM 139 H27 UNL 1 -4.836 -2.986 2.973 1.00 0.00 H HETATM 140 H28 UNL 1 -6.004 -4.301 -0.935 1.00 0.00 H HETATM 141 H29 UNL 1 -7.557 -4.518 -2.787 1.00 0.00 H HETATM 142 H30 UNL 1 -5.927 -3.283 -5.445 1.00 0.00 H HETATM 143 H31 UNL 1 -2.805 -2.063 -5.145 1.00 0.00 H HETATM 144 H32 UNL 1 -6.737 -2.105 0.529 1.00 0.00 H HETATM 145 H33 UNL 1 -10.983 -1.210 2.303 1.00 0.00 H HETATM 146 H34 UNL 1 -13.326 -0.880 3.169 1.00 0.00 H HETATM 147 H35 UNL 1 -14.963 -3.662 2.420 1.00 0.00 H HETATM 148 H36 UNL 1 -13.459 -6.272 0.785 1.00 0.00 H HETATM 149 H37 UNL 1 -10.162 -4.921 0.379 1.00 0.00 H HETATM 150 H38 UNL 1 -7.094 -0.148 -0.617 1.00 0.00 H HETATM 151 H39 UNL 1 -7.123 4.313 3.034 1.00 0.00 H HETATM 152 H40 UNL 1 -7.007 7.796 2.426 1.00 0.00 H HETATM 153 H41 UNL 1 -7.365 8.220 0.534 1.00 0.00 H HETATM 154 H42 UNL 1 -8.186 5.127 -2.714 1.00 0.00 H HETATM 155 H43 UNL 1 -7.224 0.436 -3.501 1.00 0.00 H HETATM 156 H44 UNL 1 -10.340 0.690 -5.085 1.00 0.00 H HETATM 157 H45 UNL 1 -11.453 2.115 -4.291 1.00 0.00 H HETATM 158 H46 UNL 1 -11.135 4.324 -1.811 1.00 0.00 H HETATM 159 H47 UNL 1 -5.325 1.130 1.541 1.00 0.00 H HETATM 160 H48 UNL 1 3.093 0.267 0.504 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 37 CONECT 3 4 CONECT 4 5 35 113 CONECT 5 6 CONECT 6 7 32 114 CONECT 7 8 115 116 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 19 CONECT 12 13 117 CONECT 13 14 15 15 CONECT 14 118 CONECT 15 16 17 CONECT 16 119 CONECT 17 18 19 19 CONECT 18 120 CONECT 19 20 CONECT 20 21 21 27 CONECT 21 22 29 CONECT 22 23 23 121 CONECT 23 24 25 CONECT 24 122 CONECT 25 26 27 27 CONECT 26 123 CONECT 27 28 CONECT 28 124 CONECT 29 30 30 31 CONECT 31 32 CONECT 32 33 125 CONECT 33 34 35 126 CONECT 34 127 CONECT 35 36 128 CONECT 36 129 CONECT 37 38 38 112 CONECT 38 39 130 CONECT 39 40 41 41 CONECT 40 131 CONECT 41 42 43 CONECT 42 132 CONECT 43 44 112 112 CONECT 44 45 CONECT 45 46 46 53 CONECT 46 47 48 CONECT 47 133 CONECT 48 49 50 50 CONECT 49 134 CONECT 50 51 52 CONECT 51 135 CONECT 52 53 53 71 CONECT 53 54 CONECT 54 55 55 56 CONECT 56 57 CONECT 57 58 111 136 CONECT 58 59 72 137 CONECT 59 60 138 139 CONECT 60 61 CONECT 61 62 62 63 CONECT 63 64 64 71 CONECT 64 65 140 CONECT 65 66 67 67 CONECT 66 141 CONECT 67 68 69 CONECT 68 142 CONECT 69 70 71 71 CONECT 70 143 CONECT 72 73 CONECT 73 74 86 144 CONECT 74 75 CONECT 75 76 76 77 CONECT 77 78 78 85 CONECT 78 79 145 CONECT 79 80 81 81 CONECT 80 146 CONECT 81 82 83 CONECT 82 147 CONECT 83 84 85 85 CONECT 84 148 CONECT 85 149 CONECT 86 87 111 150 CONECT 87 88 CONECT 88 89 89 90 CONECT 90 91 91 98 CONECT 91 92 151 CONECT 92 93 94 94 CONECT 93 152 CONECT 94 95 96 CONECT 95 153 CONECT 96 97 98 98 CONECT 97 154 CONECT 98 99 CONECT 99 100 100 106 CONECT 100 101 108 CONECT 101 102 102 155 CONECT 102 103 104 CONECT 103 156 CONECT 104 105 106 106 CONECT 105 157 CONECT 106 107 CONECT 107 158 CONECT 108 109 109 110 CONECT 110 111 CONECT 111 159 CONECT 112 160 END