COMPND HMDB0006707 HETATM 1 C1 UNL 1 -16.293 3.332 -0.748 1.00 0.00 C HETATM 2 O1 UNL 1 -16.152 1.989 -0.385 1.00 0.00 O HETATM 3 C2 UNL 1 -15.066 1.250 -0.817 1.00 0.00 C HETATM 4 C3 UNL 1 -14.276 0.656 0.074 1.00 0.00 C HETATM 5 O2 UNL 1 -14.533 0.772 1.452 1.00 0.00 O HETATM 6 C4 UNL 1 -14.168 2.007 2.099 1.00 0.00 C HETATM 7 C5 UNL 1 -13.129 -0.123 -0.389 1.00 0.00 C HETATM 8 O3 UNL 1 -12.389 -0.680 0.495 1.00 0.00 O HETATM 9 C6 UNL 1 -12.807 -0.284 -1.793 1.00 0.00 C HETATM 10 C7 UNL 1 -11.632 -1.063 -2.248 1.00 0.00 C HETATM 11 C8 UNL 1 -10.357 -0.582 -1.678 1.00 0.00 C HETATM 12 C9 UNL 1 -9.546 -1.364 -0.999 1.00 0.00 C HETATM 13 C10 UNL 1 -9.870 -2.790 -0.764 1.00 0.00 C HETATM 14 C11 UNL 1 -8.291 -0.810 -0.445 1.00 0.00 C HETATM 15 C12 UNL 1 -8.356 -1.015 1.051 1.00 0.00 C HETATM 16 C13 UNL 1 -7.162 -0.496 1.770 1.00 0.00 C HETATM 17 C14 UNL 1 -6.328 -1.323 2.418 1.00 0.00 C HETATM 18 C15 UNL 1 -6.694 -2.788 2.355 1.00 0.00 C HETATM 19 C16 UNL 1 -5.147 -0.859 3.181 1.00 0.00 C HETATM 20 C17 UNL 1 -3.833 -1.380 2.651 1.00 0.00 C HETATM 21 C18 UNL 1 -3.731 -0.841 1.240 1.00 0.00 C HETATM 22 C19 UNL 1 -3.542 -1.620 0.210 1.00 0.00 C HETATM 23 C20 UNL 1 -3.431 -3.101 0.474 1.00 0.00 C HETATM 24 C21 UNL 1 -3.395 -1.091 -1.162 1.00 0.00 C HETATM 25 C22 UNL 1 -3.389 0.408 -1.165 1.00 0.00 C HETATM 26 C23 UNL 1 -2.164 0.881 -0.454 1.00 0.00 C HETATM 27 C24 UNL 1 -1.447 1.853 -1.034 1.00 0.00 C HETATM 28 C25 UNL 1 -1.902 2.392 -2.323 1.00 0.00 C HETATM 29 C26 UNL 1 -0.211 2.359 -0.376 1.00 0.00 C HETATM 30 C27 UNL 1 0.084 1.626 0.913 1.00 0.00 C HETATM 31 C28 UNL 1 1.285 2.126 1.609 1.00 0.00 C HETATM 32 C29 UNL 1 2.322 1.307 1.778 1.00 0.00 C HETATM 33 C30 UNL 1 2.280 -0.081 1.276 1.00 0.00 C HETATM 34 C31 UNL 1 3.495 1.757 2.547 1.00 0.00 C HETATM 35 C32 UNL 1 4.751 1.833 1.748 1.00 0.00 C HETATM 36 C33 UNL 1 5.151 0.614 1.066 1.00 0.00 C HETATM 37 C34 UNL 1 6.169 -0.145 1.534 1.00 0.00 C HETATM 38 C35 UNL 1 6.878 0.265 2.761 1.00 0.00 C HETATM 39 C36 UNL 1 6.474 -1.341 0.724 1.00 0.00 C HETATM 40 C37 UNL 1 7.870 -1.306 0.187 1.00 0.00 C HETATM 41 C38 UNL 1 8.926 -1.413 1.188 1.00 0.00 C HETATM 42 C39 UNL 1 9.824 -2.406 1.007 1.00 0.00 C HETATM 43 C40 UNL 1 9.706 -3.312 -0.171 1.00 0.00 C HETATM 44 C41 UNL 1 10.875 -2.645 2.003 1.00 0.00 C HETATM 45 C42 UNL 1 12.265 -2.441 1.474 1.00 0.00 C HETATM 46 C43 UNL 1 12.498 -1.055 1.067 1.00 0.00 C HETATM 47 C44 UNL 1 12.879 -0.670 -0.135 1.00 0.00 C HETATM 48 C45 UNL 1 13.104 -1.665 -1.189 1.00 0.00 C HETATM 49 C46 UNL 1 13.083 0.809 -0.412 1.00 0.00 C HETATM 50 C47 UNL 1 14.535 0.977 -0.812 1.00 0.00 C HETATM 51 C48 UNL 1 14.868 2.397 -1.060 1.00 0.00 C HETATM 52 C49 UNL 1 15.308 2.805 -2.217 1.00 0.00 C HETATM 53 C50 UNL 1 15.628 4.272 -2.389 1.00 0.00 C HETATM 54 C51 UNL 1 15.516 1.931 -3.388 1.00 0.00 C HETATM 55 C52 UNL 1 -13.608 0.316 -2.672 1.00 0.00 C HETATM 56 C53 UNL 1 -13.345 0.199 -4.116 1.00 0.00 C HETATM 57 C54 UNL 1 -14.762 1.102 -2.218 1.00 0.00 C HETATM 58 O4 UNL 1 -15.505 1.660 -3.087 1.00 0.00 O HETATM 59 H1 UNL 1 -16.354 3.427 -1.854 1.00 0.00 H HETATM 60 H2 UNL 1 -15.380 3.906 -0.411 1.00 0.00 H HETATM 61 H3 UNL 1 -17.154 3.797 -0.219 1.00 0.00 H HETATM 62 H4 UNL 1 -14.706 2.871 1.650 1.00 0.00 H HETATM 63 H5 UNL 1 -13.099 2.162 1.958 1.00 0.00 H HETATM 64 H6 UNL 1 -14.366 1.875 3.171 1.00 0.00 H HETATM 65 H7 UNL 1 -11.757 -2.126 -1.975 1.00 0.00 H HETATM 66 H8 UNL 1 -11.521 -0.928 -3.366 1.00 0.00 H HETATM 67 H9 UNL 1 -10.073 0.464 -1.826 1.00 0.00 H HETATM 68 H10 UNL 1 -10.140 -3.348 -1.687 1.00 0.00 H HETATM 69 H11 UNL 1 -10.766 -2.850 -0.088 1.00 0.00 H HETATM 70 H12 UNL 1 -9.037 -3.326 -0.264 1.00 0.00 H HETATM 71 H13 UNL 1 -8.207 0.255 -0.708 1.00 0.00 H HETATM 72 H14 UNL 1 -7.395 -1.309 -0.891 1.00 0.00 H HETATM 73 H15 UNL 1 -8.555 -2.070 1.254 1.00 0.00 H HETATM 74 H16 UNL 1 -9.249 -0.459 1.411 1.00 0.00 H HETATM 75 H17 UNL 1 -6.941 0.562 1.784 1.00 0.00 H HETATM 76 H18 UNL 1 -6.729 -3.152 1.310 1.00 0.00 H HETATM 77 H19 UNL 1 -5.894 -3.357 2.859 1.00 0.00 H HETATM 78 H20 UNL 1 -7.660 -2.886 2.894 1.00 0.00 H HETATM 79 H21 UNL 1 -5.221 -1.253 4.237 1.00 0.00 H HETATM 80 H22 UNL 1 -5.138 0.238 3.190 1.00 0.00 H HETATM 81 H23 UNL 1 -3.800 -2.465 2.695 1.00 0.00 H HETATM 82 H24 UNL 1 -3.040 -0.870 3.231 1.00 0.00 H HETATM 83 H25 UNL 1 -3.871 0.234 1.158 1.00 0.00 H HETATM 84 H26 UNL 1 -2.676 -3.337 1.247 1.00 0.00 H HETATM 85 H27 UNL 1 -3.107 -3.576 -0.467 1.00 0.00 H HETATM 86 H28 UNL 1 -4.389 -3.548 0.757 1.00 0.00 H HETATM 87 H29 UNL 1 -4.259 -1.499 -1.740 1.00 0.00 H HETATM 88 H30 UNL 1 -2.438 -1.450 -1.610 1.00 0.00 H HETATM 89 H31 UNL 1 -4.266 0.846 -0.654 1.00 0.00 H HETATM 90 H32 UNL 1 -3.358 0.766 -2.242 1.00 0.00 H HETATM 91 H33 UNL 1 -1.824 0.469 0.477 1.00 0.00 H HETATM 92 H34 UNL 1 -1.798 1.723 -3.187 1.00 0.00 H HETATM 93 H35 UNL 1 -1.304 3.321 -2.541 1.00 0.00 H HETATM 94 H36 UNL 1 -2.966 2.757 -2.297 1.00 0.00 H HETATM 95 H37 UNL 1 0.670 2.345 -1.058 1.00 0.00 H HETATM 96 H38 UNL 1 -0.410 3.444 -0.188 1.00 0.00 H HETATM 97 H39 UNL 1 0.136 0.522 0.742 1.00 0.00 H HETATM 98 H40 UNL 1 -0.772 1.790 1.591 1.00 0.00 H HETATM 99 H41 UNL 1 1.363 3.132 1.994 1.00 0.00 H HETATM 100 H42 UNL 1 1.412 -0.568 1.832 1.00 0.00 H HETATM 101 H43 UNL 1 3.154 -0.650 1.633 1.00 0.00 H HETATM 102 H44 UNL 1 2.075 -0.206 0.223 1.00 0.00 H HETATM 103 H45 UNL 1 3.296 2.804 2.962 1.00 0.00 H HETATM 104 H46 UNL 1 3.635 1.162 3.482 1.00 0.00 H HETATM 105 H47 UNL 1 5.581 2.252 2.364 1.00 0.00 H HETATM 106 H48 UNL 1 4.615 2.652 0.946 1.00 0.00 H HETATM 107 H49 UNL 1 4.629 0.314 0.143 1.00 0.00 H HETATM 108 H50 UNL 1 7.682 0.974 2.639 1.00 0.00 H HETATM 109 H51 UNL 1 7.243 -0.621 3.352 1.00 0.00 H HETATM 110 H52 UNL 1 6.111 0.710 3.486 1.00 0.00 H HETATM 111 H53 UNL 1 6.317 -2.223 1.404 1.00 0.00 H HETATM 112 H54 UNL 1 5.792 -1.415 -0.154 1.00 0.00 H HETATM 113 H55 UNL 1 8.005 -2.031 -0.662 1.00 0.00 H HETATM 114 H56 UNL 1 7.956 -0.297 -0.357 1.00 0.00 H HETATM 115 H57 UNL 1 9.050 -0.775 2.014 1.00 0.00 H HETATM 116 H58 UNL 1 9.860 -2.748 -1.118 1.00 0.00 H HETATM 117 H59 UNL 1 10.516 -4.056 -0.118 1.00 0.00 H HETATM 118 H60 UNL 1 8.744 -3.871 -0.186 1.00 0.00 H HETATM 119 H61 UNL 1 10.807 -3.703 2.369 1.00 0.00 H HETATM 120 H62 UNL 1 10.749 -2.023 2.923 1.00 0.00 H HETATM 121 H63 UNL 1 12.446 -3.148 0.634 1.00 0.00 H HETATM 122 H64 UNL 1 12.962 -2.775 2.294 1.00 0.00 H HETATM 123 H65 UNL 1 12.346 -0.255 1.814 1.00 0.00 H HETATM 124 H66 UNL 1 12.199 -2.268 -1.402 1.00 0.00 H HETATM 125 H67 UNL 1 13.903 -2.399 -0.895 1.00 0.00 H HETATM 126 H68 UNL 1 13.393 -1.154 -2.149 1.00 0.00 H HETATM 127 H69 UNL 1 12.808 1.391 0.489 1.00 0.00 H HETATM 128 H70 UNL 1 12.380 1.075 -1.223 1.00 0.00 H HETATM 129 H71 UNL 1 14.676 0.417 -1.770 1.00 0.00 H HETATM 130 H72 UNL 1 15.162 0.600 0.007 1.00 0.00 H HETATM 131 H73 UNL 1 14.747 3.141 -0.253 1.00 0.00 H HETATM 132 H74 UNL 1 16.719 4.326 -2.553 1.00 0.00 H HETATM 133 H75 UNL 1 15.359 4.836 -1.450 1.00 0.00 H HETATM 134 H76 UNL 1 15.025 4.701 -3.201 1.00 0.00 H HETATM 135 H77 UNL 1 16.281 1.140 -3.160 1.00 0.00 H HETATM 136 H78 UNL 1 14.555 1.400 -3.633 1.00 0.00 H HETATM 137 H79 UNL 1 15.824 2.526 -4.264 1.00 0.00 H HETATM 138 H80 UNL 1 -12.386 0.707 -4.346 1.00 0.00 H HETATM 139 H81 UNL 1 -14.187 0.657 -4.693 1.00 0.00 H HETATM 140 H82 UNL 1 -13.303 -0.895 -4.341 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 CONECT 3 4 4 57 CONECT 4 5 7 CONECT 5 6 CONECT 6 62 63 64 CONECT 7 8 8 9 CONECT 9 10 55 55 CONECT 10 11 65 66 CONECT 11 12 12 67 CONECT 12 13 14 CONECT 13 68 69 70 CONECT 14 15 71 72 CONECT 15 16 73 74 CONECT 16 17 17 75 CONECT 17 18 19 CONECT 18 76 77 78 CONECT 19 20 79 80 CONECT 20 21 81 82 CONECT 21 22 22 83 CONECT 22 23 24 CONECT 23 84 85 86 CONECT 24 25 87 88 CONECT 25 26 89 90 CONECT 26 27 27 91 CONECT 27 28 29 CONECT 28 92 93 94 CONECT 29 30 95 96 CONECT 30 31 97 98 CONECT 31 32 32 99 CONECT 32 33 34 CONECT 33 100 101 102 CONECT 34 35 103 104 CONECT 35 36 105 106 CONECT 36 37 37 107 CONECT 37 38 39 CONECT 38 108 109 110 CONECT 39 40 111 112 CONECT 40 41 113 114 CONECT 41 42 42 115 CONECT 42 43 44 CONECT 43 116 117 118 CONECT 44 45 119 120 CONECT 45 46 121 122 CONECT 46 47 47 123 CONECT 47 48 49 CONECT 48 124 125 126 CONECT 49 50 127 128 CONECT 50 51 129 130 CONECT 51 52 52 131 CONECT 52 53 54 CONECT 53 132 133 134 CONECT 54 135 136 137 CONECT 55 56 57 CONECT 56 138 139 140 CONECT 57 58 58 END