COMPND HMDB0006731 HETATM 1 C1 UNL 1 10.546 0.915 -4.646 1.00 0.00 C HETATM 2 C2 UNL 1 11.266 0.849 -3.279 1.00 0.00 C HETATM 3 C3 UNL 1 10.930 2.029 -2.498 1.00 0.00 C HETATM 4 C4 UNL 1 10.343 2.070 -1.345 1.00 0.00 C HETATM 5 C5 UNL 1 9.849 1.023 -0.483 1.00 0.00 C HETATM 6 C6 UNL 1 10.015 -0.374 -0.788 1.00 0.00 C HETATM 7 C7 UNL 1 9.045 -1.233 -1.030 1.00 0.00 C HETATM 8 C8 UNL 1 7.636 -0.959 -1.043 1.00 0.00 C HETATM 9 C9 UNL 1 6.671 -1.513 -0.144 1.00 0.00 C HETATM 10 C10 UNL 1 6.783 -2.292 0.905 1.00 0.00 C HETATM 11 C11 UNL 1 7.993 -2.816 1.457 1.00 0.00 C HETATM 12 C12 UNL 1 8.443 -2.571 2.810 1.00 0.00 C HETATM 13 C13 UNL 1 7.959 -1.920 3.765 1.00 0.00 C HETATM 14 C14 UNL 1 6.725 -1.105 3.962 1.00 0.00 C HETATM 15 C15 UNL 1 7.173 0.227 4.361 1.00 0.00 C HETATM 16 C16 UNL 1 6.847 1.368 3.873 1.00 0.00 C HETATM 17 C17 UNL 1 5.971 1.822 2.840 1.00 0.00 C HETATM 18 C18 UNL 1 4.988 0.989 2.142 1.00 0.00 C HETATM 19 C19 UNL 1 3.881 0.556 3.084 1.00 0.00 C HETATM 20 C20 UNL 1 2.942 -0.317 2.327 1.00 0.00 C HETATM 21 O1 UNL 1 3.204 -1.572 2.239 1.00 0.00 O HETATM 22 O2 UNL 1 1.790 0.131 1.704 1.00 0.00 O HETATM 23 C21 UNL 1 0.972 -0.779 1.029 1.00 0.00 C HETATM 24 C22 UNL 1 -0.343 -0.829 1.799 1.00 0.00 C HETATM 25 C23 UNL 1 -1.246 0.343 1.480 1.00 0.00 C HETATM 26 C24 UNL 1 -1.697 0.289 0.010 1.00 0.00 C HETATM 27 C25 UNL 1 -1.530 1.709 -0.512 1.00 0.00 C HETATM 28 C26 UNL 1 -0.736 -0.645 -0.636 1.00 0.00 C HETATM 29 C27 UNL 1 -1.127 -1.668 -1.348 1.00 0.00 C HETATM 30 C28 UNL 1 -2.524 -2.071 -1.630 1.00 0.00 C HETATM 31 C29 UNL 1 -3.414 -0.902 -1.425 1.00 0.00 C HETATM 32 C30 UNL 1 -3.069 -0.239 -0.101 1.00 0.00 C HETATM 33 C31 UNL 1 -4.174 0.713 0.210 1.00 0.00 C HETATM 34 C32 UNL 1 -5.026 1.116 -0.962 1.00 0.00 C HETATM 35 C33 UNL 1 -5.713 -0.001 -1.655 1.00 0.00 C HETATM 36 C34 UNL 1 -5.680 0.216 -3.153 1.00 0.00 C HETATM 37 C35 UNL 1 -4.837 -1.219 -1.282 1.00 0.00 C HETATM 38 C36 UNL 1 -5.507 -2.253 -2.067 1.00 0.00 C HETATM 39 C37 UNL 1 -6.942 -2.009 -1.543 1.00 0.00 C HETATM 40 C38 UNL 1 -6.970 -0.526 -1.140 1.00 0.00 C HETATM 41 C39 UNL 1 -8.282 0.020 -1.450 1.00 0.00 C HETATM 42 C40 UNL 1 -8.697 0.032 -2.901 1.00 0.00 C HETATM 43 C41 UNL 1 -8.574 1.391 -0.938 1.00 0.00 C HETATM 44 C42 UNL 1 -8.526 1.617 0.510 1.00 0.00 C HETATM 45 C43 UNL 1 -9.401 0.899 1.426 1.00 0.00 C HETATM 46 C44 UNL 1 -10.862 1.004 1.332 1.00 0.00 C HETATM 47 C45 UNL 1 -11.426 2.396 1.474 1.00 0.00 C HETATM 48 C46 UNL 1 -11.546 0.227 0.243 1.00 0.00 C HETATM 49 C47 UNL 1 0.713 -0.426 -0.427 1.00 0.00 C HETATM 50 H1 UNL 1 9.468 1.123 -4.505 1.00 0.00 H HETATM 51 H2 UNL 1 10.963 1.756 -5.249 1.00 0.00 H HETATM 52 H3 UNL 1 10.769 -0.017 -5.185 1.00 0.00 H HETATM 53 H4 UNL 1 12.359 0.977 -3.585 1.00 0.00 H HETATM 54 H5 UNL 1 11.199 -0.126 -2.857 1.00 0.00 H HETATM 55 H6 UNL 1 11.225 2.999 -2.963 1.00 0.00 H HETATM 56 H7 UNL 1 10.189 3.124 -0.945 1.00 0.00 H HETATM 57 H8 UNL 1 8.767 1.259 -0.220 1.00 0.00 H HETATM 58 H9 UNL 1 10.344 1.235 0.544 1.00 0.00 H HETATM 59 H10 UNL 1 11.048 -0.791 -0.777 1.00 0.00 H HETATM 60 H11 UNL 1 9.408 -2.258 -1.298 1.00 0.00 H HETATM 61 H12 UNL 1 7.258 -1.207 -2.134 1.00 0.00 H HETATM 62 H13 UNL 1 7.430 0.178 -1.086 1.00 0.00 H HETATM 63 H14 UNL 1 5.563 -1.257 -0.355 1.00 0.00 H HETATM 64 H15 UNL 1 5.807 -2.609 1.410 1.00 0.00 H HETATM 65 H16 UNL 1 8.843 -2.635 0.751 1.00 0.00 H HETATM 66 H17 UNL 1 7.926 -3.985 1.394 1.00 0.00 H HETATM 67 H18 UNL 1 9.447 -3.088 3.025 1.00 0.00 H HETATM 68 H19 UNL 1 8.579 -1.920 4.729 1.00 0.00 H HETATM 69 H20 UNL 1 6.028 -1.197 3.154 1.00 0.00 H HETATM 70 H21 UNL 1 6.233 -1.567 4.876 1.00 0.00 H HETATM 71 H22 UNL 1 7.909 0.200 5.224 1.00 0.00 H HETATM 72 H23 UNL 1 7.419 2.235 4.425 1.00 0.00 H HETATM 73 H24 UNL 1 5.351 2.684 3.315 1.00 0.00 H HETATM 74 H25 UNL 1 6.546 2.442 2.049 1.00 0.00 H HETATM 75 H26 UNL 1 4.410 1.655 1.383 1.00 0.00 H HETATM 76 H27 UNL 1 5.366 0.190 1.506 1.00 0.00 H HETATM 77 H28 UNL 1 3.311 1.476 3.440 1.00 0.00 H HETATM 78 H29 UNL 1 4.216 0.066 3.973 1.00 0.00 H HETATM 79 H30 UNL 1 1.416 -1.791 1.116 1.00 0.00 H HETATM 80 H31 UNL 1 -0.078 -0.732 2.872 1.00 0.00 H HETATM 81 H32 UNL 1 -0.844 -1.810 1.679 1.00 0.00 H HETATM 82 H33 UNL 1 -2.125 0.261 2.133 1.00 0.00 H HETATM 83 H34 UNL 1 -0.715 1.265 1.705 1.00 0.00 H HETATM 84 H35 UNL 1 -1.898 2.385 0.287 1.00 0.00 H HETATM 85 H36 UNL 1 -0.444 1.937 -0.609 1.00 0.00 H HETATM 86 H37 UNL 1 -1.973 1.872 -1.490 1.00 0.00 H HETATM 87 H38 UNL 1 -0.366 -2.336 -1.814 1.00 0.00 H HETATM 88 H39 UNL 1 -2.637 -2.512 -2.646 1.00 0.00 H HETATM 89 H40 UNL 1 -2.780 -2.839 -0.844 1.00 0.00 H HETATM 90 H41 UNL 1 -3.162 -0.147 -2.197 1.00 0.00 H HETATM 91 H42 UNL 1 -3.157 -1.080 0.653 1.00 0.00 H HETATM 92 H43 UNL 1 -3.744 1.642 0.630 1.00 0.00 H HETATM 93 H44 UNL 1 -4.883 0.328 0.984 1.00 0.00 H HETATM 94 H45 UNL 1 -5.663 1.950 -0.616 1.00 0.00 H HETATM 95 H46 UNL 1 -4.329 1.602 -1.712 1.00 0.00 H HETATM 96 H47 UNL 1 -4.649 0.110 -3.577 1.00 0.00 H HETATM 97 H48 UNL 1 -6.315 -0.449 -3.730 1.00 0.00 H HETATM 98 H49 UNL 1 -5.923 1.305 -3.316 1.00 0.00 H HETATM 99 H50 UNL 1 -5.114 -1.423 -0.204 1.00 0.00 H HETATM 100 H51 UNL 1 -5.158 -3.273 -1.739 1.00 0.00 H HETATM 101 H52 UNL 1 -5.462 -2.201 -3.155 1.00 0.00 H HETATM 102 H53 UNL 1 -7.046 -2.678 -0.667 1.00 0.00 H HETATM 103 H54 UNL 1 -7.702 -2.291 -2.253 1.00 0.00 H HETATM 104 H55 UNL 1 -6.884 -0.537 -0.010 1.00 0.00 H HETATM 105 H56 UNL 1 -9.030 -0.654 -0.957 1.00 0.00 H HETATM 106 H57 UNL 1 -8.272 0.902 -3.463 1.00 0.00 H HETATM 107 H58 UNL 1 -9.806 0.280 -2.873 1.00 0.00 H HETATM 108 H59 UNL 1 -8.642 -0.921 -3.417 1.00 0.00 H HETATM 109 H60 UNL 1 -7.896 2.168 -1.417 1.00 0.00 H HETATM 110 H61 UNL 1 -9.578 1.692 -1.364 1.00 0.00 H HETATM 111 H62 UNL 1 -8.550 2.737 0.664 1.00 0.00 H HETATM 112 H63 UNL 1 -7.461 1.378 0.834 1.00 0.00 H HETATM 113 H64 UNL 1 -9.129 -0.178 1.445 1.00 0.00 H HETATM 114 H65 UNL 1 -9.124 1.242 2.477 1.00 0.00 H HETATM 115 H66 UNL 1 -11.243 0.492 2.295 1.00 0.00 H HETATM 116 H67 UNL 1 -12.482 2.296 1.800 1.00 0.00 H HETATM 117 H68 UNL 1 -11.442 2.956 0.523 1.00 0.00 H HETATM 118 H69 UNL 1 -10.908 2.943 2.290 1.00 0.00 H HETATM 119 H70 UNL 1 -12.632 0.022 0.524 1.00 0.00 H HETATM 120 H71 UNL 1 -11.642 0.773 -0.715 1.00 0.00 H HETATM 121 H72 UNL 1 -11.131 -0.803 0.140 1.00 0.00 H HETATM 122 H73 UNL 1 1.319 -1.128 -1.039 1.00 0.00 H HETATM 123 H74 UNL 1 1.070 0.584 -0.679 1.00 0.00 H CONECT 1 2 50 51 52 CONECT 2 3 53 54 CONECT 3 4 4 55 CONECT 4 5 56 CONECT 5 6 57 58 CONECT 6 7 7 59 CONECT 7 8 60 CONECT 8 9 61 62 CONECT 9 10 10 63 CONECT 10 11 64 CONECT 11 12 65 66 CONECT 12 13 13 67 CONECT 13 14 68 CONECT 14 15 69 70 CONECT 15 16 16 71 CONECT 16 17 72 CONECT 17 18 73 74 CONECT 18 19 75 76 CONECT 19 20 77 78 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 49 79 CONECT 24 25 80 81 CONECT 25 26 82 83 CONECT 26 27 28 32 CONECT 27 84 85 86 CONECT 28 29 29 49 CONECT 29 30 87 CONECT 30 31 88 89 CONECT 31 32 37 90 CONECT 32 33 91 CONECT 33 34 92 93 CONECT 34 35 94 95 CONECT 35 36 37 40 CONECT 36 96 97 98 CONECT 37 38 99 CONECT 38 39 100 101 CONECT 39 40 102 103 CONECT 40 41 104 CONECT 41 42 43 105 CONECT 42 106 107 108 CONECT 43 44 109 110 CONECT 44 45 111 112 CONECT 45 46 113 114 CONECT 46 47 48 115 CONECT 47 116 117 118 CONECT 48 119 120 121 CONECT 49 122 123 END