COMPND HMDB0035460 HETATM 1 O1 UNL 1 6.123 0.924 -0.279 1.00 0.00 O HETATM 2 C1 UNL 1 5.715 -0.099 0.298 1.00 0.00 C HETATM 3 C2 UNL 1 6.019 -1.435 -0.265 1.00 0.00 C HETATM 4 C3 UNL 1 5.601 -2.520 0.352 1.00 0.00 C HETATM 5 C4 UNL 1 5.831 -3.877 -0.075 1.00 0.00 C HETATM 6 C5 UNL 1 5.296 -4.899 0.686 1.00 0.00 C HETATM 7 C6 UNL 1 5.524 -6.238 0.373 1.00 0.00 C HETATM 8 C7 UNL 1 6.297 -6.527 -0.713 1.00 0.00 C HETATM 9 O2 UNL 1 6.514 -7.880 -1.002 1.00 0.00 O HETATM 10 C8 UNL 1 6.846 -5.534 -1.498 1.00 0.00 C HETATM 11 O3 UNL 1 7.613 -5.887 -2.578 1.00 0.00 O HETATM 12 C9 UNL 1 6.593 -4.208 -1.151 1.00 0.00 C HETATM 13 O4 UNL 1 4.997 -0.021 1.460 1.00 0.00 O HETATM 14 C10 UNL 1 4.693 1.095 2.160 1.00 0.00 C HETATM 15 C11 UNL 1 3.965 2.242 1.563 1.00 0.00 C HETATM 16 O5 UNL 1 2.662 2.064 1.159 1.00 0.00 O HETATM 17 C12 UNL 1 1.780 2.223 2.190 1.00 0.00 C HETATM 18 O6 UNL 1 0.475 1.818 2.063 1.00 0.00 O HETATM 19 C13 UNL 1 0.119 0.664 2.631 1.00 0.00 C HETATM 20 C14 UNL 1 -1.142 0.078 2.167 1.00 0.00 C HETATM 21 O7 UNL 1 -1.872 0.637 1.220 1.00 0.00 O HETATM 22 C15 UNL 1 -2.589 1.180 0.297 1.00 0.00 C HETATM 23 C16 UNL 1 -1.892 1.940 -0.684 1.00 0.00 C HETATM 24 C17 UNL 1 -2.539 2.577 -1.704 1.00 0.00 C HETATM 25 C18 UNL 1 -1.876 3.317 -2.691 1.00 0.00 C HETATM 26 O8 UNL 1 -0.505 3.402 -2.632 1.00 0.00 O HETATM 27 C19 UNL 1 0.268 4.077 -3.611 1.00 0.00 C HETATM 28 O9 UNL 1 1.423 4.601 -3.100 1.00 0.00 O HETATM 29 C20 UNL 1 2.228 3.587 -2.681 1.00 0.00 C HETATM 30 C21 UNL 1 3.305 4.051 -1.715 1.00 0.00 C HETATM 31 O10 UNL 1 4.154 5.010 -2.245 1.00 0.00 O HETATM 32 C22 UNL 1 2.799 2.831 -3.829 1.00 0.00 C HETATM 33 O11 UNL 1 3.506 3.681 -4.660 1.00 0.00 O HETATM 34 C23 UNL 1 1.649 2.192 -4.576 1.00 0.00 C HETATM 35 O12 UNL 1 2.136 1.703 -5.785 1.00 0.00 O HETATM 36 C24 UNL 1 0.517 3.129 -4.783 1.00 0.00 C HETATM 37 O13 UNL 1 0.687 3.855 -5.937 1.00 0.00 O HETATM 38 C25 UNL 1 -2.624 3.913 -3.672 1.00 0.00 C HETATM 39 C26 UNL 1 -4.025 3.817 -3.740 1.00 0.00 C HETATM 40 O14 UNL 1 -4.713 4.454 -4.761 1.00 0.00 O HETATM 41 C27 UNL 1 -4.607 3.080 -2.755 1.00 0.00 C HETATM 42 C28 UNL 1 -3.908 2.449 -1.733 1.00 0.00 C HETATM 43 O15 UNL 1 -4.523 1.754 -0.835 1.00 0.00 O1+ HETATM 44 C29 UNL 1 -3.965 1.105 0.176 1.00 0.00 C HETATM 45 C30 UNL 1 -4.866 0.377 1.069 1.00 0.00 C HETATM 46 C31 UNL 1 -6.172 0.871 1.158 1.00 0.00 C HETATM 47 C32 UNL 1 -7.141 0.237 1.881 1.00 0.00 C HETATM 48 C33 UNL 1 -6.886 -0.936 2.570 1.00 0.00 C HETATM 49 O16 UNL 1 -7.906 -1.549 3.296 1.00 0.00 O HETATM 50 C34 UNL 1 -5.603 -1.428 2.485 1.00 0.00 C HETATM 51 O17 UNL 1 -5.307 -2.596 3.150 1.00 0.00 O HETATM 52 C35 UNL 1 -4.618 -0.769 1.741 1.00 0.00 C HETATM 53 O18 UNL 1 -1.998 -0.033 3.343 1.00 0.00 O HETATM 54 C36 UNL 1 -1.510 -0.986 4.235 1.00 0.00 C HETATM 55 C37 UNL 1 -1.996 -2.347 4.075 1.00 0.00 C HETATM 56 O19 UNL 1 -1.985 -3.020 2.902 1.00 0.00 O HETATM 57 C38 UNL 1 -1.131 -3.548 2.021 1.00 0.00 C HETATM 58 O20 UNL 1 0.081 -3.504 2.239 1.00 0.00 O HETATM 59 C39 UNL 1 -1.680 -4.157 0.789 1.00 0.00 C HETATM 60 C40 UNL 1 -0.845 -4.612 -0.127 1.00 0.00 C HETATM 61 C41 UNL 1 -1.245 -5.228 -1.381 1.00 0.00 C HETATM 62 C42 UNL 1 -0.302 -5.611 -2.282 1.00 0.00 C HETATM 63 C43 UNL 1 -0.606 -6.168 -3.512 1.00 0.00 C HETATM 64 C44 UNL 1 -1.925 -6.350 -3.858 1.00 0.00 C HETATM 65 O21 UNL 1 -2.324 -6.901 -5.072 1.00 0.00 O HETATM 66 C45 UNL 1 -2.938 -5.965 -2.952 1.00 0.00 C HETATM 67 O22 UNL 1 -4.267 -6.154 -3.320 1.00 0.00 O HETATM 68 C46 UNL 1 -2.574 -5.419 -1.745 1.00 0.00 C HETATM 69 C47 UNL 1 -0.138 -0.640 4.628 1.00 0.00 C HETATM 70 O23 UNL 1 0.893 -1.387 4.165 1.00 0.00 O HETATM 71 C48 UNL 1 0.017 0.862 4.196 1.00 0.00 C HETATM 72 O24 UNL 1 -1.099 1.502 4.568 1.00 0.00 O HETATM 73 C49 UNL 1 1.693 3.665 2.595 1.00 0.00 C HETATM 74 O25 UNL 1 0.972 3.812 3.798 1.00 0.00 O HETATM 75 C50 UNL 1 3.002 4.336 2.617 1.00 0.00 C HETATM 76 O26 UNL 1 3.112 5.337 1.651 1.00 0.00 O HETATM 77 C51 UNL 1 4.113 3.359 2.592 1.00 0.00 C HETATM 78 O27 UNL 1 5.306 4.026 2.304 1.00 0.00 O HETATM 79 H1 UNL 1 6.577 -1.560 -1.178 1.00 0.00 H HETATM 80 H2 UNL 1 5.025 -2.331 1.276 1.00 0.00 H HETATM 81 H3 UNL 1 4.695 -4.660 1.531 1.00 0.00 H HETATM 82 H4 UNL 1 5.114 -7.038 0.963 1.00 0.00 H HETATM 83 H5 UNL 1 7.089 -8.115 -1.806 1.00 0.00 H HETATM 84 H6 UNL 1 8.026 -5.197 -3.185 1.00 0.00 H HETATM 85 H7 UNL 1 7.044 -3.431 -1.793 1.00 0.00 H HETATM 86 H8 UNL 1 5.713 1.526 2.516 1.00 0.00 H HETATM 87 H9 UNL 1 4.214 0.808 3.165 1.00 0.00 H HETATM 88 H10 UNL 1 4.559 2.602 0.668 1.00 0.00 H HETATM 89 H11 UNL 1 2.207 1.575 3.005 1.00 0.00 H HETATM 90 H12 UNL 1 0.994 -0.034 2.650 1.00 0.00 H HETATM 91 H13 UNL 1 -1.037 -1.035 1.890 1.00 0.00 H HETATM 92 H14 UNL 1 -0.817 2.032 -0.641 1.00 0.00 H HETATM 93 H15 UNL 1 -0.373 4.891 -4.061 1.00 0.00 H HETATM 94 H16 UNL 1 1.602 2.879 -2.105 1.00 0.00 H HETATM 95 H17 UNL 1 2.846 4.420 -0.787 1.00 0.00 H HETATM 96 H18 UNL 1 3.874 3.125 -1.463 1.00 0.00 H HETATM 97 H19 UNL 1 3.688 5.876 -2.319 1.00 0.00 H HETATM 98 H20 UNL 1 3.443 1.971 -3.479 1.00 0.00 H HETATM 99 H21 UNL 1 2.961 3.844 -5.468 1.00 0.00 H HETATM 100 H22 UNL 1 1.297 1.295 -3.978 1.00 0.00 H HETATM 101 H23 UNL 1 1.824 0.774 -5.916 1.00 0.00 H HETATM 102 H24 UNL 1 -0.434 2.515 -4.827 1.00 0.00 H HETATM 103 H25 UNL 1 0.646 4.813 -5.807 1.00 0.00 H HETATM 104 H26 UNL 1 -2.192 4.500 -4.475 1.00 0.00 H HETATM 105 H27 UNL 1 -5.028 5.414 -4.610 1.00 0.00 H HETATM 106 H28 UNL 1 -5.706 2.979 -2.766 1.00 0.00 H HETATM 107 H29 UNL 1 -6.401 1.798 0.625 1.00 0.00 H HETATM 108 H30 UNL 1 -8.142 0.628 1.943 1.00 0.00 H HETATM 109 H31 UNL 1 -7.776 -2.388 3.815 1.00 0.00 H HETATM 110 H32 UNL 1 -5.907 -3.147 3.702 1.00 0.00 H HETATM 111 H33 UNL 1 -3.656 -1.217 1.694 1.00 0.00 H HETATM 112 H34 UNL 1 -2.141 -0.622 5.213 1.00 0.00 H HETATM 113 H35 UNL 1 -1.481 -2.994 4.903 1.00 0.00 H HETATM 114 H36 UNL 1 -3.061 -2.389 4.483 1.00 0.00 H HETATM 115 H37 UNL 1 -2.734 -4.251 0.617 1.00 0.00 H HETATM 116 H38 UNL 1 0.221 -4.503 0.091 1.00 0.00 H HETATM 117 H39 UNL 1 0.751 -5.455 -2.022 1.00 0.00 H HETATM 118 H40 UNL 1 0.158 -6.456 -4.206 1.00 0.00 H HETATM 119 H41 UNL 1 -3.302 -7.011 -5.279 1.00 0.00 H HETATM 120 H42 UNL 1 -4.968 -5.852 -2.643 1.00 0.00 H HETATM 121 H43 UNL 1 -3.356 -5.135 -1.069 1.00 0.00 H HETATM 122 H44 UNL 1 -0.026 -0.591 5.748 1.00 0.00 H HETATM 123 H45 UNL 1 1.730 -1.066 4.534 1.00 0.00 H HETATM 124 H46 UNL 1 0.984 1.167 4.556 1.00 0.00 H HETATM 125 H47 UNL 1 -0.920 1.953 5.449 1.00 0.00 H HETATM 126 H48 UNL 1 1.067 4.210 1.804 1.00 0.00 H HETATM 127 H49 UNL 1 0.015 3.787 3.545 1.00 0.00 H HETATM 128 H50 UNL 1 3.068 4.840 3.655 1.00 0.00 H HETATM 129 H51 UNL 1 3.949 5.269 1.131 1.00 0.00 H HETATM 130 H52 UNL 1 4.295 2.913 3.622 1.00 0.00 H HETATM 131 H53 UNL 1 5.920 4.102 3.049 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 13 CONECT 3 4 4 79 CONECT 4 5 80 CONECT 5 6 6 12 CONECT 6 7 81 CONECT 7 8 8 82 CONECT 8 9 10 CONECT 9 83 CONECT 10 11 12 12 CONECT 11 84 CONECT 12 85 CONECT 13 14 CONECT 14 15 86 87 CONECT 15 16 77 88 CONECT 16 17 CONECT 17 18 73 89 CONECT 18 19 CONECT 19 20 71 90 CONECT 20 21 53 91 CONECT 21 22 CONECT 22 23 23 44 CONECT 23 24 92 CONECT 24 25 25 42 CONECT 25 26 38 CONECT 26 27 CONECT 27 28 36 93 CONECT 28 29 CONECT 29 30 32 94 CONECT 30 31 95 96 CONECT 31 97 CONECT 32 33 34 98 CONECT 33 99 CONECT 34 35 36 100 CONECT 35 101 CONECT 36 37 102 CONECT 37 103 CONECT 38 39 39 104 CONECT 39 40 41 CONECT 40 105 CONECT 41 42 42 106 CONECT 42 43 CONECT 43 44 44 CONECT 44 45 CONECT 45 46 46 52 CONECT 46 47 107 CONECT 47 48 48 108 CONECT 48 49 50 CONECT 49 109 CONECT 50 51 52 52 CONECT 51 110 CONECT 52 111 CONECT 53 54 CONECT 54 55 69 112 CONECT 55 56 113 114 CONECT 56 57 CONECT 57 58 58 59 CONECT 59 60 60 115 CONECT 60 61 116 CONECT 61 62 62 68 CONECT 62 63 117 CONECT 63 64 64 118 CONECT 64 65 66 CONECT 65 119 CONECT 66 67 68 68 CONECT 67 120 CONECT 68 121 CONECT 69 70 71 122 CONECT 70 123 CONECT 71 72 124 CONECT 72 125 CONECT 73 74 75 126 CONECT 74 127 CONECT 75 76 77 128 CONECT 76 129 CONECT 77 78 130 CONECT 78 131 END