COMPND HMDB0000658 HETATM 1 C1 UNL 1 13.982 1.840 -2.271 1.00 0.00 C HETATM 2 C2 UNL 1 13.528 0.840 -1.209 1.00 0.00 C HETATM 3 C3 UNL 1 13.114 -0.429 -1.955 1.00 0.00 C HETATM 4 C4 UNL 1 12.660 -1.451 -0.971 1.00 0.00 C HETATM 5 C5 UNL 1 11.488 -1.008 -0.156 1.00 0.00 C HETATM 6 C6 UNL 1 10.260 -0.701 -1.039 1.00 0.00 C HETATM 7 C7 UNL 1 9.199 -0.295 -0.123 1.00 0.00 C HETATM 8 C8 UNL 1 8.044 -0.872 0.038 1.00 0.00 C HETATM 9 C9 UNL 1 7.650 -2.073 -0.732 1.00 0.00 C HETATM 10 C10 UNL 1 7.379 -3.258 0.154 1.00 0.00 C HETATM 11 C11 UNL 1 6.286 -2.939 1.129 1.00 0.00 C HETATM 12 C12 UNL 1 5.017 -2.612 0.411 1.00 0.00 C HETATM 13 C13 UNL 1 3.910 -2.310 1.416 1.00 0.00 C HETATM 14 C14 UNL 1 4.272 -1.139 2.265 1.00 0.00 C HETATM 15 C15 UNL 1 3.219 -0.797 3.258 1.00 0.00 C HETATM 16 C16 UNL 1 1.938 -0.471 2.606 1.00 0.00 C HETATM 17 O1 UNL 1 1.075 -1.413 2.562 1.00 0.00 O HETATM 18 O2 UNL 1 1.621 0.763 2.053 1.00 0.00 O HETATM 19 C17 UNL 1 0.371 0.946 1.478 1.00 0.00 C HETATM 20 C18 UNL 1 -0.282 2.177 2.100 1.00 0.00 C HETATM 21 C19 UNL 1 -1.747 2.094 1.750 1.00 0.00 C HETATM 22 C20 UNL 1 -1.998 2.159 0.260 1.00 0.00 C HETATM 23 C21 UNL 1 -2.067 3.630 -0.110 1.00 0.00 C HETATM 24 C22 UNL 1 -0.898 1.571 -0.551 1.00 0.00 C HETATM 25 C23 UNL 1 -1.146 1.338 -1.819 1.00 0.00 C HETATM 26 C24 UNL 1 -2.437 1.617 -2.490 1.00 0.00 C HETATM 27 C25 UNL 1 -3.595 1.816 -1.575 1.00 0.00 C HETATM 28 C26 UNL 1 -3.240 1.418 -0.134 1.00 0.00 C HETATM 29 C27 UNL 1 -4.399 1.661 0.761 1.00 0.00 C HETATM 30 C28 UNL 1 -5.556 0.765 0.379 1.00 0.00 C HETATM 31 C29 UNL 1 -5.940 0.981 -1.030 1.00 0.00 C HETATM 32 C30 UNL 1 -6.461 2.388 -1.204 1.00 0.00 C HETATM 33 C31 UNL 1 -4.692 0.931 -1.957 1.00 0.00 C HETATM 34 C32 UNL 1 -5.316 1.113 -3.282 1.00 0.00 C HETATM 35 C33 UNL 1 -6.711 0.538 -3.143 1.00 0.00 C HETATM 36 C34 UNL 1 -6.662 -0.078 -1.727 1.00 0.00 C HETATM 37 C35 UNL 1 -7.834 -0.801 -1.359 1.00 0.00 C HETATM 38 C36 UNL 1 -8.089 -1.805 -2.537 1.00 0.00 C HETATM 39 C37 UNL 1 -9.117 -0.268 -0.936 1.00 0.00 C HETATM 40 C38 UNL 1 -9.191 0.508 0.329 1.00 0.00 C HETATM 41 C39 UNL 1 -8.861 -0.202 1.582 1.00 0.00 C HETATM 42 C40 UNL 1 -9.724 -1.300 2.060 1.00 0.00 C HETATM 43 C41 UNL 1 -9.916 -2.502 1.234 1.00 0.00 C HETATM 44 C42 UNL 1 -11.091 -0.792 2.534 1.00 0.00 C HETATM 45 C43 UNL 1 0.434 1.239 -0.008 1.00 0.00 C HETATM 46 H1 UNL 1 14.513 1.300 -3.086 1.00 0.00 H HETATM 47 H2 UNL 1 13.057 2.295 -2.693 1.00 0.00 H HETATM 48 H3 UNL 1 14.615 2.609 -1.777 1.00 0.00 H HETATM 49 H4 UNL 1 12.685 1.267 -0.647 1.00 0.00 H HETATM 50 H5 UNL 1 14.368 0.589 -0.511 1.00 0.00 H HETATM 51 H6 UNL 1 13.987 -0.818 -2.529 1.00 0.00 H HETATM 52 H7 UNL 1 12.310 -0.213 -2.672 1.00 0.00 H HETATM 53 H8 UNL 1 13.468 -1.774 -0.281 1.00 0.00 H HETATM 54 H9 UNL 1 12.317 -2.347 -1.565 1.00 0.00 H HETATM 55 H10 UNL 1 11.202 -1.870 0.513 1.00 0.00 H HETATM 56 H11 UNL 1 11.732 -0.144 0.469 1.00 0.00 H HETATM 57 H12 UNL 1 10.036 -1.560 -1.649 1.00 0.00 H HETATM 58 H13 UNL 1 10.575 0.176 -1.696 1.00 0.00 H HETATM 59 H14 UNL 1 9.396 0.594 0.495 1.00 0.00 H HETATM 60 H15 UNL 1 7.304 -0.457 0.777 1.00 0.00 H HETATM 61 H16 UNL 1 8.339 -2.345 -1.544 1.00 0.00 H HETATM 62 H17 UNL 1 6.707 -1.768 -1.282 1.00 0.00 H HETATM 63 H18 UNL 1 8.291 -3.472 0.756 1.00 0.00 H HETATM 64 H19 UNL 1 7.107 -4.131 -0.477 1.00 0.00 H HETATM 65 H20 UNL 1 6.074 -3.802 1.814 1.00 0.00 H HETATM 66 H21 UNL 1 6.679 -2.097 1.759 1.00 0.00 H HETATM 67 H22 UNL 1 4.699 -3.489 -0.157 1.00 0.00 H HETATM 68 H23 UNL 1 5.094 -1.686 -0.209 1.00 0.00 H HETATM 69 H24 UNL 1 3.014 -2.030 0.810 1.00 0.00 H HETATM 70 H25 UNL 1 3.627 -3.188 2.003 1.00 0.00 H HETATM 71 H26 UNL 1 5.233 -1.269 2.828 1.00 0.00 H HETATM 72 H27 UNL 1 4.430 -0.216 1.632 1.00 0.00 H HETATM 73 H28 UNL 1 3.522 0.125 3.824 1.00 0.00 H HETATM 74 H29 UNL 1 3.080 -1.582 4.036 1.00 0.00 H HETATM 75 H30 UNL 1 -0.241 0.029 1.584 1.00 0.00 H HETATM 76 H31 UNL 1 -0.174 2.171 3.190 1.00 0.00 H HETATM 77 H32 UNL 1 0.214 3.054 1.622 1.00 0.00 H HETATM 78 H33 UNL 1 -2.094 1.082 2.115 1.00 0.00 H HETATM 79 H34 UNL 1 -2.300 2.907 2.268 1.00 0.00 H HETATM 80 H35 UNL 1 -1.317 4.164 0.546 1.00 0.00 H HETATM 81 H36 UNL 1 -1.648 3.781 -1.145 1.00 0.00 H HETATM 82 H37 UNL 1 -3.066 4.057 0.012 1.00 0.00 H HETATM 83 H38 UNL 1 -0.362 0.909 -2.435 1.00 0.00 H HETATM 84 H39 UNL 1 -2.252 2.541 -3.113 1.00 0.00 H HETATM 85 H40 UNL 1 -2.614 0.813 -3.232 1.00 0.00 H HETATM 86 H41 UNL 1 -3.830 2.899 -1.555 1.00 0.00 H HETATM 87 H42 UNL 1 -3.007 0.329 -0.109 1.00 0.00 H HETATM 88 H43 UNL 1 -4.102 1.355 1.790 1.00 0.00 H HETATM 89 H44 UNL 1 -4.683 2.730 0.847 1.00 0.00 H HETATM 90 H45 UNL 1 -5.308 -0.275 0.635 1.00 0.00 H HETATM 91 H46 UNL 1 -6.402 1.130 1.026 1.00 0.00 H HETATM 92 H47 UNL 1 -7.511 2.409 -1.581 1.00 0.00 H HETATM 93 H48 UNL 1 -6.376 2.992 -0.252 1.00 0.00 H HETATM 94 H49 UNL 1 -5.870 2.963 -1.937 1.00 0.00 H HETATM 95 H50 UNL 1 -4.346 -0.126 -1.867 1.00 0.00 H HETATM 96 H51 UNL 1 -5.305 2.134 -3.699 1.00 0.00 H HETATM 97 H52 UNL 1 -4.713 0.507 -4.024 1.00 0.00 H HETATM 98 H53 UNL 1 -7.514 1.259 -3.260 1.00 0.00 H HETATM 99 H54 UNL 1 -6.830 -0.300 -3.851 1.00 0.00 H HETATM 100 H55 UNL 1 -5.856 -0.905 -1.904 1.00 0.00 H HETATM 101 H56 UNL 1 -7.505 -1.549 -0.543 1.00 0.00 H HETATM 102 H57 UNL 1 -8.649 -1.204 -3.279 1.00 0.00 H HETATM 103 H58 UNL 1 -8.741 -2.610 -2.191 1.00 0.00 H HETATM 104 H59 UNL 1 -7.142 -2.112 -2.977 1.00 0.00 H HETATM 105 H60 UNL 1 -9.841 -1.132 -0.826 1.00 0.00 H HETATM 106 H61 UNL 1 -9.644 0.317 -1.769 1.00 0.00 H HETATM 107 H62 UNL 1 -8.604 1.462 0.325 1.00 0.00 H HETATM 108 H63 UNL 1 -10.267 0.934 0.390 1.00 0.00 H HETATM 109 H64 UNL 1 -7.828 -0.661 1.442 1.00 0.00 H HETATM 110 H65 UNL 1 -8.663 0.525 2.433 1.00 0.00 H HETATM 111 H66 UNL 1 -9.245 -1.658 3.039 1.00 0.00 H HETATM 112 H67 UNL 1 -9.059 -2.799 0.631 1.00 0.00 H HETATM 113 H68 UNL 1 -10.060 -3.389 1.952 1.00 0.00 H HETATM 114 H69 UNL 1 -10.891 -2.504 0.691 1.00 0.00 H HETATM 115 H70 UNL 1 -10.959 -0.189 3.461 1.00 0.00 H HETATM 116 H71 UNL 1 -11.661 -1.693 2.839 1.00 0.00 H HETATM 117 H72 UNL 1 -11.658 -0.294 1.741 1.00 0.00 H HETATM 118 H73 UNL 1 0.874 0.347 -0.500 1.00 0.00 H HETATM 119 H74 UNL 1 1.117 2.087 -0.210 1.00 0.00 H CONECT 1 2 46 47 48 CONECT 2 3 49 50 CONECT 3 4 51 52 CONECT 4 5 53 54 CONECT 5 6 55 56 CONECT 6 7 57 58 CONECT 7 8 8 59 CONECT 8 9 60 CONECT 9 10 61 62 CONECT 10 11 63 64 CONECT 11 12 65 66 CONECT 12 13 67 68 CONECT 13 14 69 70 CONECT 14 15 71 72 CONECT 15 16 73 74 CONECT 16 17 17 18 CONECT 18 19 CONECT 19 20 45 75 CONECT 20 21 76 77 CONECT 21 22 78 79 CONECT 22 23 24 28 CONECT 23 80 81 82 CONECT 24 25 25 45 CONECT 25 26 83 CONECT 26 27 84 85 CONECT 27 28 33 86 CONECT 28 29 87 CONECT 29 30 88 89 CONECT 30 31 90 91 CONECT 31 32 33 36 CONECT 32 92 93 94 CONECT 33 34 95 CONECT 34 35 96 97 CONECT 35 36 98 99 CONECT 36 37 100 CONECT 37 38 39 101 CONECT 38 102 103 104 CONECT 39 40 105 106 CONECT 40 41 107 108 CONECT 41 42 109 110 CONECT 42 43 44 111 CONECT 43 112 113 114 CONECT 44 115 116 117 CONECT 45 118 119 END