COMPND HMDB0277512 HETATM 1 C1 UNL 1 13.989 -4.253 2.818 1.00 0.00 C HETATM 2 C2 UNL 1 13.226 -3.689 1.635 1.00 0.00 C HETATM 3 C3 UNL 1 12.747 -2.289 1.952 1.00 0.00 C HETATM 4 C4 UNL 1 11.994 -1.745 0.748 1.00 0.00 C HETATM 5 C5 UNL 1 11.530 -0.329 1.116 1.00 0.00 C HETATM 6 C6 UNL 1 10.797 0.288 0.001 1.00 0.00 C HETATM 7 C7 UNL 1 11.213 1.399 -0.570 1.00 0.00 C HETATM 8 C8 UNL 1 12.378 2.170 -0.240 1.00 0.00 C HETATM 9 C9 UNL 1 12.228 3.532 0.240 1.00 0.00 C HETATM 10 C10 UNL 1 11.227 4.270 0.514 1.00 0.00 C HETATM 11 C11 UNL 1 9.792 3.979 0.438 1.00 0.00 C HETATM 12 C12 UNL 1 9.155 4.942 -0.490 1.00 0.00 C HETATM 13 C13 UNL 1 8.439 4.636 -1.500 1.00 0.00 C HETATM 14 C14 UNL 1 8.094 3.268 -1.934 1.00 0.00 C HETATM 15 C15 UNL 1 6.612 3.117 -2.012 1.00 0.00 C HETATM 16 C16 UNL 1 5.930 2.284 -1.314 1.00 0.00 C HETATM 17 C17 UNL 1 6.493 1.358 -0.333 1.00 0.00 C HETATM 18 C18 UNL 1 5.896 1.606 1.058 1.00 0.00 C HETATM 19 C19 UNL 1 4.408 1.428 1.038 1.00 0.00 C HETATM 20 C20 UNL 1 3.953 0.078 0.680 1.00 0.00 C HETATM 21 O1 UNL 1 4.716 -0.907 0.612 1.00 0.00 O HETATM 22 O2 UNL 1 2.617 -0.199 0.382 1.00 0.00 O HETATM 23 C21 UNL 1 2.188 -1.499 0.038 1.00 0.00 C HETATM 24 C22 UNL 1 1.784 -1.433 -1.439 1.00 0.00 C HETATM 25 O3 UNL 1 0.429 -1.184 -1.636 1.00 0.00 O HETATM 26 C23 UNL 1 -0.143 -0.457 -2.662 1.00 0.00 C HETATM 27 O4 UNL 1 -0.915 -1.015 -3.495 1.00 0.00 O HETATM 28 C24 UNL 1 0.090 1.007 -2.876 1.00 0.00 C HETATM 29 C25 UNL 1 -1.117 1.617 -3.602 1.00 0.00 C HETATM 30 C26 UNL 1 -1.570 2.909 -2.971 1.00 0.00 C HETATM 31 C27 UNL 1 -2.749 2.745 -2.036 1.00 0.00 C HETATM 32 C28 UNL 1 -3.991 2.388 -2.769 1.00 0.00 C HETATM 33 O5 UNL 1 -3.848 2.096 -3.968 1.00 0.00 O HETATM 34 C29 UNL 1 -5.327 2.365 -2.164 1.00 0.00 C HETATM 35 C30 UNL 1 -5.529 1.138 -1.258 1.00 0.00 C HETATM 36 C31 UNL 1 -6.912 1.186 -0.629 1.00 0.00 C HETATM 37 O6 UNL 1 -7.674 0.132 -1.151 1.00 0.00 O HETATM 38 C32 UNL 1 -6.961 1.330 0.829 1.00 0.00 C HETATM 39 C33 UNL 1 -6.067 0.504 1.679 1.00 0.00 C HETATM 40 O7 UNL 1 -6.344 0.876 3.018 1.00 0.00 O HETATM 41 C34 UNL 1 -6.342 -0.968 1.579 1.00 0.00 C HETATM 42 C35 UNL 1 -7.552 -1.252 2.413 1.00 0.00 C HETATM 43 C36 UNL 1 -8.709 -1.660 1.907 1.00 0.00 C HETATM 44 C37 UNL 1 -9.928 -1.952 2.689 1.00 0.00 C HETATM 45 O8 UNL 1 -9.989 -1.283 3.890 1.00 0.00 O HETATM 46 C38 UNL 1 -11.195 -1.665 1.906 1.00 0.00 C HETATM 47 C39 UNL 1 -11.319 -2.468 0.650 1.00 0.00 C HETATM 48 C40 UNL 1 -12.573 -2.144 -0.082 1.00 0.00 C HETATM 49 C41 UNL 1 -13.840 -2.400 0.668 1.00 0.00 C HETATM 50 C42 UNL 1 -15.039 -2.026 -0.211 1.00 0.00 C HETATM 51 C43 UNL 1 -5.271 -1.862 2.020 1.00 0.00 C HETATM 52 O9 UNL 1 -5.523 -3.148 1.531 1.00 0.00 O HETATM 53 C44 UNL 1 -3.862 -1.436 1.899 1.00 0.00 C HETATM 54 O10 UNL 1 -3.110 -2.351 2.650 1.00 0.00 O HETATM 55 C45 UNL 1 -3.241 -1.195 0.596 1.00 0.00 C HETATM 56 O11 UNL 1 -1.896 -1.638 0.669 1.00 0.00 O HETATM 57 P1 UNL 1 -0.933 -0.550 1.522 1.00 0.00 P HETATM 58 O12 UNL 1 -1.536 -0.112 2.832 1.00 0.00 O HETATM 59 O13 UNL 1 -0.818 0.866 0.571 1.00 0.00 O HETATM 60 O14 UNL 1 0.614 -1.113 1.757 1.00 0.00 O HETATM 61 C46 UNL 1 1.049 -2.037 0.809 1.00 0.00 C HETATM 62 C47 UNL 1 -3.901 -1.762 -0.613 1.00 0.00 C HETATM 63 O15 UNL 1 -3.088 -2.847 -1.044 1.00 0.00 O HETATM 64 C48 UNL 1 -4.002 -0.830 -1.799 1.00 0.00 C HETATM 65 O16 UNL 1 -3.875 -1.642 -2.971 1.00 0.00 O HETATM 66 C49 UNL 1 -5.290 -0.133 -1.986 1.00 0.00 C HETATM 67 O17 UNL 1 -5.469 0.125 -3.359 1.00 0.00 O HETATM 68 H1 UNL 1 13.427 -4.187 3.757 1.00 0.00 H HETATM 69 H2 UNL 1 14.267 -5.312 2.640 1.00 0.00 H HETATM 70 H3 UNL 1 14.940 -3.679 2.878 1.00 0.00 H HETATM 71 H4 UNL 1 13.855 -3.726 0.745 1.00 0.00 H HETATM 72 H5 UNL 1 12.312 -4.304 1.457 1.00 0.00 H HETATM 73 H6 UNL 1 12.096 -2.349 2.837 1.00 0.00 H HETATM 74 H7 UNL 1 13.642 -1.639 2.128 1.00 0.00 H HETATM 75 H8 UNL 1 12.619 -1.740 -0.153 1.00 0.00 H HETATM 76 H9 UNL 1 11.060 -2.328 0.608 1.00 0.00 H HETATM 77 H10 UNL 1 12.283 0.268 1.608 1.00 0.00 H HETATM 78 H11 UNL 1 10.742 -0.524 1.915 1.00 0.00 H HETATM 79 H12 UNL 1 9.871 -0.166 -0.392 1.00 0.00 H HETATM 80 H13 UNL 1 10.623 1.740 -1.441 1.00 0.00 H HETATM 81 H14 UNL 1 13.027 2.188 -1.195 1.00 0.00 H HETATM 82 H15 UNL 1 13.073 1.657 0.490 1.00 0.00 H HETATM 83 H16 UNL 1 13.275 4.034 0.397 1.00 0.00 H HETATM 84 H17 UNL 1 11.438 5.322 0.877 1.00 0.00 H HETATM 85 H18 UNL 1 9.314 4.234 1.460 1.00 0.00 H HETATM 86 H19 UNL 1 9.611 2.935 0.229 1.00 0.00 H HETATM 87 H20 UNL 1 9.325 6.013 -0.272 1.00 0.00 H HETATM 88 H21 UNL 1 8.019 5.441 -2.136 1.00 0.00 H HETATM 89 H22 UNL 1 8.449 3.191 -3.005 1.00 0.00 H HETATM 90 H23 UNL 1 8.569 2.467 -1.397 1.00 0.00 H HETATM 91 H24 UNL 1 6.137 3.806 -2.744 1.00 0.00 H HETATM 92 H25 UNL 1 4.818 2.278 -1.483 1.00 0.00 H HETATM 93 H26 UNL 1 7.563 1.320 -0.216 1.00 0.00 H HETATM 94 H27 UNL 1 6.167 0.338 -0.627 1.00 0.00 H HETATM 95 H28 UNL 1 6.139 2.594 1.446 1.00 0.00 H HETATM 96 H29 UNL 1 6.336 0.832 1.717 1.00 0.00 H HETATM 97 H30 UNL 1 4.038 1.679 2.068 1.00 0.00 H HETATM 98 H31 UNL 1 3.937 2.204 0.364 1.00 0.00 H HETATM 99 H32 UNL 1 3.058 -2.215 0.117 1.00 0.00 H HETATM 100 H33 UNL 1 2.377 -0.615 -1.888 1.00 0.00 H HETATM 101 H34 UNL 1 2.119 -2.360 -1.961 1.00 0.00 H HETATM 102 H35 UNL 1 0.182 1.531 -1.903 1.00 0.00 H HETATM 103 H36 UNL 1 0.999 1.207 -3.448 1.00 0.00 H HETATM 104 H37 UNL 1 -1.921 0.850 -3.641 1.00 0.00 H HETATM 105 H38 UNL 1 -0.817 1.750 -4.684 1.00 0.00 H HETATM 106 H39 UNL 1 -1.900 3.579 -3.819 1.00 0.00 H HETATM 107 H40 UNL 1 -0.739 3.456 -2.496 1.00 0.00 H HETATM 108 H41 UNL 1 -2.857 3.730 -1.512 1.00 0.00 H HETATM 109 H42 UNL 1 -2.478 2.024 -1.264 1.00 0.00 H HETATM 110 H43 UNL 1 -6.082 2.372 -2.975 1.00 0.00 H HETATM 111 H44 UNL 1 -5.408 3.247 -1.496 1.00 0.00 H HETATM 112 H45 UNL 1 -4.837 1.275 -0.440 1.00 0.00 H HETATM 113 H46 UNL 1 -7.403 2.110 -1.063 1.00 0.00 H HETATM 114 H47 UNL 1 -8.414 0.407 -1.717 1.00 0.00 H HETATM 115 H48 UNL 1 -6.847 2.406 1.151 1.00 0.00 H HETATM 116 H49 UNL 1 -8.018 1.089 1.152 1.00 0.00 H HETATM 117 H50 UNL 1 -5.028 0.791 1.530 1.00 0.00 H HETATM 118 H51 UNL 1 -7.317 1.068 3.088 1.00 0.00 H HETATM 119 H52 UNL 1 -6.710 -1.125 0.542 1.00 0.00 H HETATM 120 H53 UNL 1 -7.500 -1.125 3.487 1.00 0.00 H HETATM 121 H54 UNL 1 -8.740 -1.781 0.834 1.00 0.00 H HETATM 122 H55 UNL 1 -9.957 -3.056 2.916 1.00 0.00 H HETATM 123 H56 UNL 1 -10.470 -0.421 3.842 1.00 0.00 H HETATM 124 H57 UNL 1 -11.159 -0.585 1.590 1.00 0.00 H HETATM 125 H58 UNL 1 -12.082 -1.845 2.534 1.00 0.00 H HETATM 126 H59 UNL 1 -10.471 -2.281 -0.053 1.00 0.00 H HETATM 127 H60 UNL 1 -11.314 -3.565 0.838 1.00 0.00 H HETATM 128 H61 UNL 1 -12.592 -1.097 -0.462 1.00 0.00 H HETATM 129 H62 UNL 1 -12.607 -2.786 -1.008 1.00 0.00 H HETATM 130 H63 UNL 1 -13.979 -3.473 0.922 1.00 0.00 H HETATM 131 H64 UNL 1 -13.887 -1.847 1.631 1.00 0.00 H HETATM 132 H65 UNL 1 -14.674 -1.905 -1.259 1.00 0.00 H HETATM 133 H66 UNL 1 -15.460 -1.045 0.082 1.00 0.00 H HETATM 134 H67 UNL 1 -15.834 -2.783 -0.170 1.00 0.00 H HETATM 135 H68 UNL 1 -5.427 -1.990 3.141 1.00 0.00 H HETATM 136 H69 UNL 1 -4.995 -3.766 2.107 1.00 0.00 H HETATM 137 H70 UNL 1 -3.788 -0.484 2.509 1.00 0.00 H HETATM 138 H71 UNL 1 -3.557 -2.601 3.500 1.00 0.00 H HETATM 139 H72 UNL 1 -3.096 -0.107 0.396 1.00 0.00 H HETATM 140 H73 UNL 1 -0.272 1.562 1.010 1.00 0.00 H HETATM 141 H74 UNL 1 1.235 -3.036 1.264 1.00 0.00 H HETATM 142 H75 UNL 1 0.179 -2.193 0.138 1.00 0.00 H HETATM 143 H76 UNL 1 -4.879 -2.217 -0.488 1.00 0.00 H HETATM 144 H77 UNL 1 -3.614 -3.318 -1.745 1.00 0.00 H HETATM 145 H78 UNL 1 -3.106 -0.204 -1.822 1.00 0.00 H HETATM 146 H79 UNL 1 -4.720 -2.141 -3.112 1.00 0.00 H HETATM 147 H80 UNL 1 -6.110 -0.849 -1.733 1.00 0.00 H HETATM 148 H81 UNL 1 -6.193 -0.394 -3.765 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 71 72 CONECT 3 4 73 74 CONECT 4 5 75 76 CONECT 5 6 77 78 CONECT 6 7 7 79 CONECT 7 8 80 CONECT 8 9 81 82 CONECT 9 10 10 83 CONECT 10 11 84 CONECT 11 12 85 86 CONECT 12 13 13 87 CONECT 13 14 88 CONECT 14 15 89 90 CONECT 15 16 16 91 CONECT 16 17 92 CONECT 17 18 93 94 CONECT 18 19 95 96 CONECT 19 20 97 98 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 61 99 CONECT 24 25 100 101 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 102 103 CONECT 29 30 104 105 CONECT 30 31 106 107 CONECT 31 32 108 109 CONECT 32 33 33 34 CONECT 34 35 110 111 CONECT 35 36 66 112 CONECT 36 37 38 113 CONECT 37 114 CONECT 38 39 115 116 CONECT 39 40 41 117 CONECT 40 118 CONECT 41 42 51 119 CONECT 42 43 43 120 CONECT 43 44 121 CONECT 44 45 46 122 CONECT 45 123 CONECT 46 47 124 125 CONECT 47 48 126 127 CONECT 48 49 128 129 CONECT 49 50 130 131 CONECT 50 132 133 134 CONECT 51 52 53 135 CONECT 52 136 CONECT 53 54 55 137 CONECT 54 138 CONECT 55 56 62 139 CONECT 56 57 CONECT 57 58 58 59 60 CONECT 59 140 CONECT 60 61 CONECT 61 141 142 CONECT 62 63 64 143 CONECT 63 144 CONECT 64 65 66 145 CONECT 65 146 CONECT 66 67 147 CONECT 67 148 END