COMPND HMDB0014804 HETATM 1 C1 UNL 1 3.839 -3.250 4.024 1.00 0.00 C HETATM 2 C2 UNL 1 4.601 -2.930 2.717 1.00 0.00 C HETATM 3 C3 UNL 1 4.432 -4.180 1.871 1.00 0.00 C HETATM 4 C4 UNL 1 4.070 -1.713 2.069 1.00 0.00 C HETATM 5 C5 UNL 1 4.681 -1.263 0.793 1.00 0.00 C HETATM 6 N1 UNL 1 3.904 -0.078 0.277 1.00 0.00 N HETATM 7 C6 UNL 1 2.584 -0.187 -0.177 1.00 0.00 C HETATM 8 O1 UNL 1 2.007 -1.293 -0.127 1.00 0.00 O HETATM 9 C7 UNL 1 1.839 0.948 -0.691 1.00 0.00 C HETATM 10 C8 UNL 1 2.475 2.194 -1.122 1.00 0.00 C HETATM 11 C9 UNL 1 3.423 2.109 -2.269 1.00 0.00 C HETATM 12 C10 UNL 1 4.786 2.136 -2.180 1.00 0.00 C HETATM 13 C11 UNL 1 5.575 2.008 -3.324 1.00 0.00 C HETATM 14 C12 UNL 1 5.046 1.849 -4.591 1.00 0.00 C HETATM 15 C13 UNL 1 5.839 1.723 -5.716 1.00 0.00 C HETATM 16 C14 UNL 1 5.290 1.563 -6.977 1.00 0.00 C HETATM 17 C15 UNL 1 3.916 1.533 -7.076 1.00 0.00 C HETATM 18 C16 UNL 1 3.126 1.660 -5.946 1.00 0.00 C HETATM 19 C17 UNL 1 3.663 1.823 -4.665 1.00 0.00 C HETATM 20 C18 UNL 1 2.880 1.947 -3.551 1.00 0.00 C HETATM 21 N2 UNL 1 0.624 1.122 0.038 1.00 0.00 N HETATM 22 C19 UNL 1 -0.626 0.669 -0.365 1.00 0.00 C HETATM 23 O2 UNL 1 -0.762 0.033 -1.442 1.00 0.00 O HETATM 24 C20 UNL 1 -1.855 0.912 0.445 1.00 0.00 C HETATM 25 C21 UNL 1 -1.748 0.521 1.892 1.00 0.00 C HETATM 26 C22 UNL 1 -1.489 -0.899 2.141 1.00 0.00 C HETATM 27 C23 UNL 1 -0.207 -1.385 2.244 1.00 0.00 C HETATM 28 C24 UNL 1 0.037 -2.743 2.491 1.00 0.00 C HETATM 29 C25 UNL 1 -0.993 -3.628 2.641 1.00 0.00 C HETATM 30 O3 UNL 1 -0.771 -4.998 2.891 1.00 0.00 O HETATM 31 C26 UNL 1 -2.283 -3.148 2.541 1.00 0.00 C HETATM 32 C27 UNL 1 -2.537 -1.817 2.297 1.00 0.00 C HETATM 33 N3 UNL 1 -3.000 0.280 -0.148 1.00 0.00 N HETATM 34 C28 UNL 1 -4.195 0.919 -0.498 1.00 0.00 C HETATM 35 O4 UNL 1 -4.334 2.137 -0.313 1.00 0.00 O HETATM 36 C29 UNL 1 -5.309 0.143 -1.088 1.00 0.00 C HETATM 37 C30 UNL 1 -4.895 -0.496 -2.396 1.00 0.00 C HETATM 38 O5 UNL 1 -5.865 -1.357 -2.872 1.00 0.00 O HETATM 39 N4 UNL 1 -6.525 0.894 -1.288 1.00 0.00 N HETATM 40 C31 UNL 1 -7.595 0.798 -0.352 1.00 0.00 C HETATM 41 O6 UNL 1 -7.408 0.056 0.632 1.00 0.00 O HETATM 42 C32 UNL 1 -8.915 1.526 -0.505 1.00 0.00 C HETATM 43 C33 UNL 1 -8.883 2.908 0.064 1.00 0.00 C HETATM 44 C34 UNL 1 -7.857 3.806 -0.483 1.00 0.00 C HETATM 45 C35 UNL 1 -6.669 4.216 0.149 1.00 0.00 C HETATM 46 N5 UNL 1 -5.983 5.026 -0.630 1.00 0.00 N HETATM 47 C36 UNL 1 -6.656 5.194 -1.781 1.00 0.00 C HETATM 48 C37 UNL 1 -6.384 5.935 -2.905 1.00 0.00 C HETATM 49 C38 UNL 1 -7.224 5.973 -3.990 1.00 0.00 C HETATM 50 C39 UNL 1 -8.387 5.229 -3.929 1.00 0.00 C HETATM 51 C40 UNL 1 -8.665 4.477 -2.783 1.00 0.00 C HETATM 52 C41 UNL 1 -7.824 4.439 -1.702 1.00 0.00 C HETATM 53 N6 UNL 1 -9.780 0.661 0.364 1.00 0.00 N HETATM 54 C42 UNL 1 -10.328 -0.487 -0.234 1.00 0.00 C HETATM 55 O7 UNL 1 -10.094 -0.721 -1.477 1.00 0.00 O HETATM 56 C43 UNL 1 -11.146 -1.447 0.523 1.00 0.00 C HETATM 57 C44 UNL 1 -11.198 -1.214 2.010 1.00 0.00 C HETATM 58 C45 UNL 1 -11.866 0.075 2.345 1.00 0.00 C HETATM 59 C46 UNL 1 -11.948 0.596 3.610 1.00 0.00 C HETATM 60 N7 UNL 1 -12.666 1.745 3.526 1.00 0.00 N HETATM 61 C47 UNL 1 -13.021 1.938 2.249 1.00 0.00 C HETATM 62 N8 UNL 1 -12.533 0.916 1.521 1.00 0.00 N HETATM 63 N9 UNL 1 -10.632 -2.767 0.225 1.00 0.00 N HETATM 64 C48 UNL 1 -11.437 -3.932 0.213 1.00 0.00 C HETATM 65 O8 UNL 1 -12.683 -3.917 0.480 1.00 0.00 O HETATM 66 C49 UNL 1 -10.758 -5.232 -0.134 1.00 0.00 C HETATM 67 C50 UNL 1 -11.175 -5.497 -1.584 1.00 0.00 C HETATM 68 C51 UNL 1 -12.577 -6.069 -1.494 1.00 0.00 C HETATM 69 C52 UNL 1 -12.608 -6.615 -0.125 1.00 0.00 C HETATM 70 O9 UNL 1 -13.613 -7.265 0.336 1.00 0.00 O HETATM 71 N10 UNL 1 -11.414 -6.320 0.553 1.00 0.00 N HETATM 72 C53 UNL 1 6.066 -0.777 0.805 1.00 0.00 C HETATM 73 O10 UNL 1 6.410 -0.159 -0.303 1.00 0.00 O HETATM 74 N11 UNL 1 7.063 -0.829 1.748 1.00 0.00 N HETATM 75 C54 UNL 1 8.414 -0.214 1.502 1.00 0.00 C HETATM 76 C55 UNL 1 9.389 -1.012 2.265 1.00 0.00 C HETATM 77 C56 UNL 1 9.534 -2.450 1.935 1.00 0.00 C HETATM 78 C57 UNL 1 8.348 -3.325 2.088 1.00 0.00 C HETATM 79 N12 UNL 1 8.770 -4.688 1.712 1.00 0.00 N HETATM 80 C58 UNL 1 9.109 -5.024 0.368 1.00 0.00 C HETATM 81 N13 UNL 1 8.232 -5.079 -0.538 1.00 0.00 N HETATM 82 N14 UNL 1 10.481 -5.308 0.021 1.00 0.00 N HETATM 83 C59 UNL 1 8.291 1.198 2.041 1.00 0.00 C HETATM 84 O11 UNL 1 7.220 1.515 2.661 1.00 0.00 O HETATM 85 N15 UNL 1 9.274 2.195 1.899 1.00 0.00 N HETATM 86 C60 UNL 1 9.034 3.551 2.443 1.00 0.00 C HETATM 87 C61 UNL 1 10.367 3.984 2.944 1.00 0.00 C HETATM 88 C62 UNL 1 11.372 3.062 2.301 1.00 0.00 C HETATM 89 C63 UNL 1 10.570 2.259 1.288 1.00 0.00 C HETATM 90 C64 UNL 1 10.552 3.080 0.027 1.00 0.00 C HETATM 91 O12 UNL 1 9.442 3.425 -0.455 1.00 0.00 O HETATM 92 N16 UNL 1 11.767 3.458 -0.607 1.00 0.00 N HETATM 93 C65 UNL 1 11.807 4.239 -1.816 1.00 0.00 C HETATM 94 C66 UNL 1 11.100 3.517 -2.918 1.00 0.00 C HETATM 95 N17 UNL 1 11.023 4.084 -4.215 1.00 0.00 N HETATM 96 O13 UNL 1 10.585 2.404 -2.647 1.00 0.00 O HETATM 97 H1 UNL 1 3.515 -2.272 4.429 1.00 0.00 H HETATM 98 H2 UNL 1 2.967 -3.835 3.740 1.00 0.00 H HETATM 99 H3 UNL 1 4.533 -3.798 4.685 1.00 0.00 H HETATM 100 H4 UNL 1 5.647 -2.839 2.985 1.00 0.00 H HETATM 101 H5 UNL 1 5.162 -4.927 2.254 1.00 0.00 H HETATM 102 H6 UNL 1 4.665 -3.998 0.816 1.00 0.00 H HETATM 103 H7 UNL 1 3.430 -4.636 2.032 1.00 0.00 H HETATM 104 H8 UNL 1 4.023 -0.833 2.762 1.00 0.00 H HETATM 105 H9 UNL 1 2.981 -1.923 1.848 1.00 0.00 H HETATM 106 H10 UNL 1 4.540 -2.011 -0.014 1.00 0.00 H HETATM 107 H11 UNL 1 4.407 0.823 0.302 1.00 0.00 H HETATM 108 H12 UNL 1 1.451 0.469 -1.762 1.00 0.00 H HETATM 109 H13 UNL 1 1.682 2.919 -1.480 1.00 0.00 H HETATM 110 H14 UNL 1 3.006 2.716 -0.303 1.00 0.00 H HETATM 111 H15 UNL 1 5.253 2.274 -1.228 1.00 0.00 H HETATM 112 H16 UNL 1 6.656 2.030 -3.267 1.00 0.00 H HETATM 113 H17 UNL 1 6.911 1.744 -5.633 1.00 0.00 H HETATM 114 H18 UNL 1 5.904 1.465 -7.863 1.00 0.00 H HETATM 115 H19 UNL 1 3.433 1.412 -8.035 1.00 0.00 H HETATM 116 H20 UNL 1 2.027 1.636 -5.990 1.00 0.00 H HETATM 117 H21 UNL 1 1.786 1.923 -3.636 1.00 0.00 H HETATM 118 H22 UNL 1 0.697 1.633 0.958 1.00 0.00 H HETATM 119 H23 UNL 1 -2.010 2.036 0.461 1.00 0.00 H HETATM 120 H24 UNL 1 -0.970 1.120 2.429 1.00 0.00 H HETATM 121 H25 UNL 1 -2.736 0.820 2.350 1.00 0.00 H HETATM 122 H26 UNL 1 0.626 -0.703 2.141 1.00 0.00 H HETATM 123 H27 UNL 1 1.048 -3.103 2.564 1.00 0.00 H HETATM 124 H28 UNL 1 -0.697 -5.593 2.072 1.00 0.00 H HETATM 125 H29 UNL 1 -3.090 -3.861 2.659 1.00 0.00 H HETATM 126 H30 UNL 1 -3.531 -1.426 2.219 1.00 0.00 H HETATM 127 H31 UNL 1 -2.906 -0.752 -0.328 1.00 0.00 H HETATM 128 H32 UNL 1 -5.575 -0.700 -0.368 1.00 0.00 H HETATM 129 H33 UNL 1 -4.651 0.283 -3.162 1.00 0.00 H HETATM 130 H34 UNL 1 -3.960 -1.079 -2.234 1.00 0.00 H HETATM 131 H35 UNL 1 -5.379 -2.071 -3.396 1.00 0.00 H HETATM 132 H36 UNL 1 -6.657 1.517 -2.103 1.00 0.00 H HETATM 133 H37 UNL 1 -9.242 1.481 -1.514 1.00 0.00 H HETATM 134 H38 UNL 1 -9.900 3.378 0.051 1.00 0.00 H HETATM 135 H39 UNL 1 -8.669 2.806 1.170 1.00 0.00 H HETATM 136 H40 UNL 1 -6.364 3.890 1.153 1.00 0.00 H HETATM 137 H41 UNL 1 -5.052 5.500 -0.442 1.00 0.00 H HETATM 138 H42 UNL 1 -5.462 6.529 -2.958 1.00 0.00 H HETATM 139 H43 UNL 1 -6.974 6.575 -4.874 1.00 0.00 H HETATM 140 H44 UNL 1 -9.067 5.227 -4.755 1.00 0.00 H HETATM 141 H45 UNL 1 -9.572 3.909 -2.750 1.00 0.00 H HETATM 142 H46 UNL 1 -9.877 0.971 1.330 1.00 0.00 H HETATM 143 H47 UNL 1 -12.234 -1.407 0.151 1.00 0.00 H HETATM 144 H48 UNL 1 -10.155 -1.205 2.455 1.00 0.00 H HETATM 145 H49 UNL 1 -11.768 -2.022 2.483 1.00 0.00 H HETATM 146 H50 UNL 1 -11.551 0.234 4.544 1.00 0.00 H HETATM 147 H51 UNL 1 -12.919 2.396 4.320 1.00 0.00 H HETATM 148 H52 UNL 1 -13.603 2.778 1.859 1.00 0.00 H HETATM 149 H53 UNL 1 -9.604 -2.877 0.001 1.00 0.00 H HETATM 150 H54 UNL 1 -9.678 -5.192 0.011 1.00 0.00 H HETATM 151 H55 UNL 1 -10.456 -6.182 -2.030 1.00 0.00 H HETATM 152 H56 UNL 1 -11.208 -4.550 -2.145 1.00 0.00 H HETATM 153 H57 UNL 1 -13.280 -5.244 -1.604 1.00 0.00 H HETATM 154 H58 UNL 1 -12.741 -6.904 -2.200 1.00 0.00 H HETATM 155 H59 UNL 1 -11.035 -6.802 1.419 1.00 0.00 H HETATM 156 H60 UNL 1 6.981 -1.241 2.678 1.00 0.00 H HETATM 157 H61 UNL 1 8.552 -0.078 0.436 1.00 0.00 H HETATM 158 H62 UNL 1 9.132 -0.990 3.394 1.00 0.00 H HETATM 159 H63 UNL 1 10.405 -0.550 2.268 1.00 0.00 H HETATM 160 H64 UNL 1 10.359 -2.917 2.565 1.00 0.00 H HETATM 161 H65 UNL 1 9.904 -2.562 0.888 1.00 0.00 H HETATM 162 H66 UNL 1 7.936 -3.393 3.096 1.00 0.00 H HETATM 163 H67 UNL 1 7.615 -3.070 1.287 1.00 0.00 H HETATM 164 H68 UNL 1 8.816 -5.402 2.462 1.00 0.00 H HETATM 165 H69 UNL 1 7.225 -4.915 -0.507 1.00 0.00 H HETATM 166 H70 UNL 1 10.983 -4.537 -0.434 1.00 0.00 H HETATM 167 H71 UNL 1 10.925 -6.223 0.215 1.00 0.00 H HETATM 168 H72 UNL 1 8.682 4.181 1.584 1.00 0.00 H HETATM 169 H73 UNL 1 8.264 3.531 3.250 1.00 0.00 H HETATM 170 H74 UNL 1 10.412 3.806 4.041 1.00 0.00 H HETATM 171 H75 UNL 1 10.590 5.054 2.698 1.00 0.00 H HETATM 172 H76 UNL 1 12.207 3.619 1.810 1.00 0.00 H HETATM 173 H77 UNL 1 11.807 2.350 3.022 1.00 0.00 H HETATM 174 H78 UNL 1 11.044 1.279 1.089 1.00 0.00 H HETATM 175 H79 UNL 1 12.683 3.164 -0.194 1.00 0.00 H HETATM 176 H80 UNL 1 11.299 5.228 -1.719 1.00 0.00 H HETATM 177 H81 UNL 1 12.864 4.466 -2.121 1.00 0.00 H HETATM 178 H82 UNL 1 10.597 5.011 -4.323 1.00 0.00 H HETATM 179 H83 UNL 1 11.408 3.548 -5.043 1.00 0.00 H CONECT 1 2 97 98 99 CONECT 2 3 4 100 CONECT 3 101 102 103 CONECT 4 5 104 105 CONECT 5 6 72 106 CONECT 6 7 107 CONECT 7 8 8 9 CONECT 9 10 21 108 CONECT 10 11 109 110 CONECT 11 12 12 20 CONECT 12 13 111 CONECT 13 14 14 112 CONECT 14 15 19 CONECT 15 16 16 113 CONECT 16 17 114 CONECT 17 18 18 115 CONECT 18 19 116 CONECT 19 20 20 CONECT 20 117 CONECT 21 22 118 CONECT 22 23 23 24 CONECT 24 25 33 119 CONECT 25 26 120 121 CONECT 26 27 27 32 CONECT 27 28 122 CONECT 28 29 29 123 CONECT 29 30 31 CONECT 30 124 CONECT 31 32 32 125 CONECT 32 126 CONECT 33 34 127 CONECT 34 35 35 36 CONECT 36 37 39 128 CONECT 37 38 129 130 CONECT 38 131 CONECT 39 40 132 CONECT 40 41 41 42 CONECT 42 43 53 133 CONECT 43 44 134 135 CONECT 44 45 45 52 CONECT 45 46 136 CONECT 46 47 137 CONECT 47 48 48 52 CONECT 48 49 138 CONECT 49 50 50 139 CONECT 50 51 140 CONECT 51 52 52 141 CONECT 53 54 142 CONECT 54 55 55 56 CONECT 56 57 63 143 CONECT 57 58 144 145 CONECT 58 59 59 62 CONECT 59 60 146 CONECT 60 61 147 CONECT 61 62 62 148 CONECT 63 64 149 CONECT 64 65 65 66 CONECT 66 67 71 150 CONECT 67 68 151 152 CONECT 68 69 153 154 CONECT 69 70 70 71 CONECT 71 155 CONECT 72 73 73 74 CONECT 74 75 156 CONECT 75 76 83 157 CONECT 76 77 158 159 CONECT 77 78 160 161 CONECT 78 79 162 163 CONECT 79 80 164 CONECT 80 81 81 82 CONECT 81 165 CONECT 82 166 167 CONECT 83 84 84 85 CONECT 85 86 89 CONECT 86 87 168 169 CONECT 87 88 170 171 CONECT 88 89 172 173 CONECT 89 90 174 CONECT 90 91 91 92 CONECT 92 93 175 CONECT 93 94 176 177 CONECT 94 95 96 96 CONECT 95 178 179 END