COMPND HMDB0279794 HETATM 1 C1 UNL 1 15.659 4.263 -0.147 1.00 0.00 C HETATM 2 C2 UNL 1 14.306 3.644 -0.366 1.00 0.00 C HETATM 3 C3 UNL 1 14.190 3.076 -1.766 1.00 0.00 C HETATM 4 C4 UNL 1 15.235 2.008 -2.014 1.00 0.00 C HETATM 5 C5 UNL 1 15.133 0.857 -1.077 1.00 0.00 C HETATM 6 C6 UNL 1 13.780 0.184 -1.215 1.00 0.00 C HETATM 7 C7 UNL 1 13.662 -0.977 -0.253 1.00 0.00 C HETATM 8 C8 UNL 1 12.307 -1.642 -0.414 1.00 0.00 C HETATM 9 C9 UNL 1 12.139 -2.764 0.527 1.00 0.00 C HETATM 10 C10 UNL 1 11.241 -2.825 1.445 1.00 0.00 C HETATM 11 C11 UNL 1 10.204 -1.901 1.822 1.00 0.00 C HETATM 12 C12 UNL 1 10.019 -0.633 1.157 1.00 0.00 C HETATM 13 C13 UNL 1 8.955 -0.220 0.501 1.00 0.00 C HETATM 14 C14 UNL 1 7.729 -1.028 0.340 1.00 0.00 C HETATM 15 C15 UNL 1 6.574 -0.306 0.895 1.00 0.00 C HETATM 16 C16 UNL 1 5.770 -0.669 1.880 1.00 0.00 C HETATM 17 C17 UNL 1 5.985 -1.929 2.557 1.00 0.00 C HETATM 18 C18 UNL 1 4.846 -2.870 2.489 1.00 0.00 C HETATM 19 C19 UNL 1 3.628 -2.451 3.192 1.00 0.00 C HETATM 20 C20 UNL 1 2.909 -1.243 2.813 1.00 0.00 C HETATM 21 O1 UNL 1 2.920 -0.244 3.610 1.00 0.00 O HETATM 22 O2 UNL 1 2.200 -1.096 1.638 1.00 0.00 O HETATM 23 C21 UNL 1 1.490 0.037 1.240 1.00 0.00 C HETATM 24 C22 UNL 1 0.844 -0.263 -0.115 1.00 0.00 C HETATM 25 C23 UNL 1 0.193 1.005 -0.663 1.00 0.00 C HETATM 26 O3 UNL 1 0.075 1.008 -2.043 1.00 0.00 O HETATM 27 P1 UNL 1 -1.431 0.366 -2.456 1.00 0.00 P HETATM 28 O4 UNL 1 -1.711 0.777 -3.887 1.00 0.00 O HETATM 29 O5 UNL 1 -1.203 -1.332 -2.411 1.00 0.00 O HETATM 30 O6 UNL 1 -2.561 0.912 -1.385 1.00 0.00 O HETATM 31 C24 UNL 1 -3.902 0.691 -1.802 1.00 0.00 C HETATM 32 C25 UNL 1 -3.996 -0.775 -1.958 1.00 0.00 C HETATM 33 O7 UNL 1 -3.607 -1.037 -3.305 1.00 0.00 O HETATM 34 C26 UNL 1 -5.317 -1.417 -1.804 1.00 0.00 C HETATM 35 O8 UNL 1 -6.022 -1.380 -3.033 1.00 0.00 O HETATM 36 C27 UNL 1 -5.379 -2.790 -1.217 1.00 0.00 C HETATM 37 O9 UNL 1 -5.639 -3.663 -2.303 1.00 0.00 O HETATM 38 C28 UNL 1 -6.482 -2.926 -0.160 1.00 0.00 C HETATM 39 C29 UNL 1 -5.886 -3.192 1.155 1.00 0.00 C HETATM 40 C30 UNL 1 -4.917 -2.295 1.766 1.00 0.00 C HETATM 41 C31 UNL 1 -3.675 -2.555 2.157 1.00 0.00 C HETATM 42 C32 UNL 1 -2.655 -3.312 1.387 1.00 0.00 C HETATM 43 C33 UNL 1 -1.457 -3.689 2.189 1.00 0.00 C HETATM 44 C34 UNL 1 -0.293 -2.709 1.955 1.00 0.00 C HETATM 45 C35 UNL 1 -0.070 -2.522 0.497 1.00 0.00 C HETATM 46 O10 UNL 1 0.072 -3.625 -0.148 1.00 0.00 O HETATM 47 O11 UNL 1 -0.018 -1.336 -0.109 1.00 0.00 O HETATM 48 C36 UNL 1 -7.579 -1.934 -0.330 1.00 0.00 C HETATM 49 O12 UNL 1 -8.760 -2.772 -0.481 1.00 0.00 O HETATM 50 C37 UNL 1 -7.886 -0.919 0.650 1.00 0.00 C HETATM 51 C38 UNL 1 -7.653 0.510 0.635 1.00 0.00 C HETATM 52 O13 UNL 1 -6.799 0.923 1.708 1.00 0.00 O HETATM 53 C39 UNL 1 -7.421 1.401 -0.476 1.00 0.00 C HETATM 54 C40 UNL 1 -8.572 1.260 -1.464 1.00 0.00 C HETATM 55 C41 UNL 1 -9.627 2.017 -1.483 1.00 0.00 C HETATM 56 C42 UNL 1 -10.692 1.799 -2.485 1.00 0.00 C HETATM 57 O14 UNL 1 -10.337 0.728 -3.319 1.00 0.00 O HETATM 58 C43 UNL 1 -11.992 1.515 -1.790 1.00 0.00 C HETATM 59 C44 UNL 1 -12.363 2.681 -0.924 1.00 0.00 C HETATM 60 C45 UNL 1 -12.525 3.957 -1.719 1.00 0.00 C HETATM 61 C46 UNL 1 -12.897 5.060 -0.738 1.00 0.00 C HETATM 62 C47 UNL 1 -14.192 4.654 -0.073 1.00 0.00 C HETATM 63 C48 UNL 1 -6.162 1.653 -1.176 1.00 0.00 C HETATM 64 O15 UNL 1 -6.163 3.019 -1.677 1.00 0.00 O HETATM 65 C49 UNL 1 -4.815 1.356 -0.750 1.00 0.00 C HETATM 66 O16 UNL 1 -4.500 0.804 0.440 1.00 0.00 O HETATM 67 P2 UNL 1 -3.428 1.673 1.410 1.00 0.00 P HETATM 68 O17 UNL 1 -2.811 2.789 0.561 1.00 0.00 O HETATM 69 O18 UNL 1 -4.323 2.458 2.616 1.00 0.00 O HETATM 70 O19 UNL 1 -2.242 0.692 2.091 1.00 0.00 O HETATM 71 H1 UNL 1 16.079 4.659 -1.080 1.00 0.00 H HETATM 72 H2 UNL 1 16.328 3.478 0.312 1.00 0.00 H HETATM 73 H3 UNL 1 15.537 5.085 0.594 1.00 0.00 H HETATM 74 H4 UNL 1 14.145 2.902 0.430 1.00 0.00 H HETATM 75 H5 UNL 1 13.554 4.461 -0.277 1.00 0.00 H HETATM 76 H6 UNL 1 14.419 3.908 -2.463 1.00 0.00 H HETATM 77 H7 UNL 1 13.160 2.742 -1.982 1.00 0.00 H HETATM 78 H8 UNL 1 16.231 2.477 -1.884 1.00 0.00 H HETATM 79 H9 UNL 1 15.068 1.628 -3.046 1.00 0.00 H HETATM 80 H10 UNL 1 15.365 1.116 -0.026 1.00 0.00 H HETATM 81 H11 UNL 1 15.883 0.100 -1.383 1.00 0.00 H HETATM 82 H12 UNL 1 12.995 0.928 -1.078 1.00 0.00 H HETATM 83 H13 UNL 1 13.728 -0.173 -2.274 1.00 0.00 H HETATM 84 H14 UNL 1 14.430 -1.747 -0.499 1.00 0.00 H HETATM 85 H15 UNL 1 13.827 -0.575 0.756 1.00 0.00 H HETATM 86 H16 UNL 1 11.479 -1.005 -0.629 1.00 0.00 H HETATM 87 H17 UNL 1 12.451 -2.194 -1.444 1.00 0.00 H HETATM 88 H18 UNL 1 12.860 -3.643 0.431 1.00 0.00 H HETATM 89 H19 UNL 1 11.275 -3.781 2.070 1.00 0.00 H HETATM 90 H20 UNL 1 9.201 -2.436 1.886 1.00 0.00 H HETATM 91 H21 UNL 1 10.335 -1.638 2.953 1.00 0.00 H HETATM 92 H22 UNL 1 10.837 0.141 1.201 1.00 0.00 H HETATM 93 H23 UNL 1 8.989 0.797 0.040 1.00 0.00 H HETATM 94 H24 UNL 1 7.832 -2.070 0.581 1.00 0.00 H HETATM 95 H25 UNL 1 7.542 -1.028 -0.798 1.00 0.00 H HETATM 96 H26 UNL 1 6.358 0.662 0.422 1.00 0.00 H HETATM 97 H27 UNL 1 4.986 0.027 2.123 1.00 0.00 H HETATM 98 H28 UNL 1 6.115 -1.696 3.680 1.00 0.00 H HETATM 99 H29 UNL 1 6.959 -2.418 2.315 1.00 0.00 H HETATM 100 H30 UNL 1 4.530 -3.032 1.392 1.00 0.00 H HETATM 101 H31 UNL 1 5.158 -3.912 2.807 1.00 0.00 H HETATM 102 H32 UNL 1 2.855 -3.308 3.174 1.00 0.00 H HETATM 103 H33 UNL 1 3.869 -2.436 4.308 1.00 0.00 H HETATM 104 H34 UNL 1 0.764 0.409 1.975 1.00 0.00 H HETATM 105 H35 UNL 1 2.235 0.865 1.092 1.00 0.00 H HETATM 106 H36 UNL 1 1.694 -0.459 -0.801 1.00 0.00 H HETATM 107 H37 UNL 1 0.766 1.908 -0.299 1.00 0.00 H HETATM 108 H38 UNL 1 -0.805 1.081 -0.193 1.00 0.00 H HETATM 109 H39 UNL 1 -0.795 -1.663 -3.225 1.00 0.00 H HETATM 110 H40 UNL 1 -4.092 1.229 -2.773 1.00 0.00 H HETATM 111 H41 UNL 1 -3.264 -1.352 -1.346 1.00 0.00 H HETATM 112 H42 UNL 1 -3.941 -1.933 -3.571 1.00 0.00 H HETATM 113 H43 UNL 1 -5.837 -0.798 -1.110 1.00 0.00 H HETATM 114 H44 UNL 1 -5.603 -0.647 -3.577 1.00 0.00 H HETATM 115 H45 UNL 1 -4.446 -3.163 -0.784 1.00 0.00 H HETATM 116 H46 UNL 1 -6.631 -3.822 -2.248 1.00 0.00 H HETATM 117 H47 UNL 1 -6.881 -3.979 -0.443 1.00 0.00 H HETATM 118 H48 UNL 1 -6.665 -3.550 1.916 1.00 0.00 H HETATM 119 H49 UNL 1 -5.311 -4.178 1.038 1.00 0.00 H HETATM 120 H50 UNL 1 -5.203 -1.265 1.966 1.00 0.00 H HETATM 121 H51 UNL 1 -3.311 -2.192 3.144 1.00 0.00 H HETATM 122 H52 UNL 1 -2.261 -2.691 0.523 1.00 0.00 H HETATM 123 H53 UNL 1 -3.073 -4.215 0.875 1.00 0.00 H HETATM 124 H54 UNL 1 -1.071 -4.680 1.806 1.00 0.00 H HETATM 125 H55 UNL 1 -1.609 -3.824 3.258 1.00 0.00 H HETATM 126 H56 UNL 1 -0.435 -1.768 2.498 1.00 0.00 H HETATM 127 H57 UNL 1 0.623 -3.200 2.373 1.00 0.00 H HETATM 128 H58 UNL 1 -7.627 -1.592 -1.414 1.00 0.00 H HETATM 129 H59 UNL 1 -8.765 -3.398 0.309 1.00 0.00 H HETATM 130 H60 UNL 1 -7.500 -1.312 1.654 1.00 0.00 H HETATM 131 H61 UNL 1 -9.004 -1.075 0.925 1.00 0.00 H HETATM 132 H62 UNL 1 -8.607 0.958 1.144 1.00 0.00 H HETATM 133 H63 UNL 1 -6.858 1.924 1.726 1.00 0.00 H HETATM 134 H64 UNL 1 -7.697 2.458 -0.092 1.00 0.00 H HETATM 135 H65 UNL 1 -8.471 0.462 -2.194 1.00 0.00 H HETATM 136 H66 UNL 1 -9.735 2.817 -0.769 1.00 0.00 H HETATM 137 H67 UNL 1 -10.755 2.686 -3.153 1.00 0.00 H HETATM 138 H68 UNL 1 -9.806 1.017 -4.084 1.00 0.00 H HETATM 139 H69 UNL 1 -11.826 0.651 -1.107 1.00 0.00 H HETATM 140 H70 UNL 1 -12.801 1.233 -2.492 1.00 0.00 H HETATM 141 H71 UNL 1 -11.644 2.831 -0.119 1.00 0.00 H HETATM 142 H72 UNL 1 -13.392 2.472 -0.497 1.00 0.00 H HETATM 143 H73 UNL 1 -13.286 3.830 -2.502 1.00 0.00 H HETATM 144 H74 UNL 1 -11.595 4.287 -2.216 1.00 0.00 H HETATM 145 H75 UNL 1 -12.083 5.270 -0.034 1.00 0.00 H HETATM 146 H76 UNL 1 -13.119 6.012 -1.290 1.00 0.00 H HETATM 147 H77 UNL 1 -14.699 5.581 0.273 1.00 0.00 H HETATM 148 H78 UNL 1 -14.793 4.145 -0.860 1.00 0.00 H HETATM 149 H79 UNL 1 -13.939 3.973 0.764 1.00 0.00 H HETATM 150 H80 UNL 1 -6.296 1.191 -2.218 1.00 0.00 H HETATM 151 H81 UNL 1 -6.716 3.535 -1.007 1.00 0.00 H HETATM 152 H82 UNL 1 -4.262 2.370 -0.650 1.00 0.00 H HETATM 153 H83 UNL 1 -4.586 1.827 3.338 1.00 0.00 H HETATM 154 H84 UNL 1 -1.477 1.183 2.428 1.00 0.00 H CONECT 1 2 71 72 73 CONECT 2 3 74 75 CONECT 3 4 76 77 CONECT 4 5 78 79 CONECT 5 6 80 81 CONECT 6 7 82 83 CONECT 7 8 84 85 CONECT 8 9 86 87 CONECT 9 10 10 88 CONECT 10 11 89 CONECT 11 12 90 91 CONECT 12 13 13 92 CONECT 13 14 93 CONECT 14 15 94 95 CONECT 15 16 16 96 CONECT 16 17 97 CONECT 17 18 98 99 CONECT 18 19 100 101 CONECT 19 20 102 103 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 104 105 CONECT 24 25 47 106 CONECT 25 26 107 108 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 109 CONECT 30 31 CONECT 31 32 65 110 CONECT 32 33 34 111 CONECT 33 112 CONECT 34 35 36 113 CONECT 35 114 CONECT 36 37 38 115 CONECT 37 116 CONECT 38 39 48 117 CONECT 39 40 118 119 CONECT 40 41 41 120 CONECT 41 42 121 CONECT 42 43 122 123 CONECT 43 44 124 125 CONECT 44 45 126 127 CONECT 45 46 46 47 CONECT 48 49 50 128 CONECT 49 129 CONECT 50 51 130 131 CONECT 51 52 53 132 CONECT 52 133 CONECT 53 54 63 134 CONECT 54 55 55 135 CONECT 55 56 136 CONECT 56 57 58 137 CONECT 57 138 CONECT 58 59 139 140 CONECT 59 60 141 142 CONECT 60 61 143 144 CONECT 61 62 145 146 CONECT 62 147 148 149 CONECT 63 64 65 150 CONECT 64 151 CONECT 65 66 152 CONECT 66 67 CONECT 67 68 68 69 70 CONECT 69 153 CONECT 70 154 END