COMPND HMDB0041548 HETATM 1 C1 UNL 1 -6.706 2.787 -1.906 1.00 0.00 C HETATM 2 C2 UNL 1 -6.487 1.373 -1.555 1.00 0.00 C HETATM 3 O1 UNL 1 -6.114 0.469 -2.334 1.00 0.00 O HETATM 4 O2 UNL 1 -6.713 0.996 -0.234 1.00 0.00 O HETATM 5 C3 UNL 1 -6.538 -0.327 0.213 1.00 0.00 C HETATM 6 C4 UNL 1 -7.804 -0.917 0.765 1.00 0.00 C HETATM 7 C5 UNL 1 -8.822 -0.891 -0.358 1.00 0.00 C HETATM 8 C6 UNL 1 -10.130 -1.467 0.122 1.00 0.00 C HETATM 9 C7 UNL 1 -10.738 -2.129 -1.085 1.00 0.00 C HETATM 10 C8 UNL 1 -11.383 -3.424 -0.654 1.00 0.00 C HETATM 11 C9 UNL 1 -9.567 -2.341 -1.975 1.00 0.00 C HETATM 12 O3 UNL 1 -9.602 -2.942 -3.071 1.00 0.00 O HETATM 13 O4 UNL 1 -8.439 -1.773 -1.404 1.00 0.00 O HETATM 14 C10 UNL 1 -5.387 -0.381 1.257 1.00 0.00 C HETATM 15 C11 UNL 1 -5.363 -1.861 1.589 1.00 0.00 C HETATM 16 C12 UNL 1 -4.167 0.167 0.636 1.00 0.00 C HETATM 17 C13 UNL 1 -3.643 -0.641 -0.528 1.00 0.00 C HETATM 18 C14 UNL 1 -2.297 -1.247 -0.056 1.00 0.00 C HETATM 19 C15 UNL 1 -1.337 -0.044 -0.063 1.00 0.00 C HETATM 20 C16 UNL 1 0.081 -0.477 0.024 1.00 0.00 C HETATM 21 C17 UNL 1 0.079 -1.983 -0.310 1.00 0.00 C HETATM 22 C18 UNL 1 0.938 0.116 -1.071 1.00 0.00 C HETATM 23 C19 UNL 1 2.351 -0.342 -1.044 1.00 0.00 C HETATM 24 C20 UNL 1 3.014 -0.328 0.290 1.00 0.00 C HETATM 25 O5 UNL 1 3.752 0.809 0.477 1.00 0.00 O HETATM 26 C21 UNL 1 5.090 0.705 0.687 1.00 0.00 C HETATM 27 O6 UNL 1 5.627 1.305 1.784 1.00 0.00 O HETATM 28 C22 UNL 1 6.174 2.526 1.459 1.00 0.00 C HETATM 29 C23 UNL 1 6.372 3.408 2.680 1.00 0.00 C HETATM 30 O7 UNL 1 6.930 4.622 2.251 1.00 0.00 O HETATM 31 C24 UNL 1 5.337 3.197 0.411 1.00 0.00 C HETATM 32 O8 UNL 1 5.687 4.523 0.281 1.00 0.00 O HETATM 33 C25 UNL 1 5.637 2.492 -0.929 1.00 0.00 C HETATM 34 O9 UNL 1 4.504 2.660 -1.709 1.00 0.00 O HETATM 35 C26 UNL 1 5.913 1.051 -0.569 1.00 0.00 C HETATM 36 O10 UNL 1 5.637 0.130 -1.541 1.00 0.00 O HETATM 37 C27 UNL 1 6.668 -0.655 -1.966 1.00 0.00 C HETATM 38 O11 UNL 1 6.480 -2.005 -1.601 1.00 0.00 O HETATM 39 C28 UNL 1 7.687 -2.700 -1.686 1.00 0.00 C HETATM 40 C29 UNL 1 8.491 -2.369 -0.450 1.00 0.00 C HETATM 41 C30 UNL 1 8.465 -2.270 -2.928 1.00 0.00 C HETATM 42 O12 UNL 1 9.404 -1.318 -2.615 1.00 0.00 O HETATM 43 C31 UNL 1 7.494 -1.772 -3.999 1.00 0.00 C HETATM 44 O13 UNL 1 8.169 -1.525 -5.172 1.00 0.00 O HETATM 45 C32 UNL 1 6.844 -0.516 -3.453 1.00 0.00 C HETATM 46 O14 UNL 1 7.578 0.632 -3.726 1.00 0.00 O HETATM 47 C33 UNL 1 2.145 -0.540 1.484 1.00 0.00 C HETATM 48 C34 UNL 1 2.702 0.238 2.690 1.00 0.00 C HETATM 49 C35 UNL 1 2.237 -2.004 1.967 1.00 0.00 C HETATM 50 C36 UNL 1 0.695 -0.193 1.327 1.00 0.00 C HETATM 51 C37 UNL 1 0.503 1.227 1.737 1.00 0.00 C HETATM 52 C38 UNL 1 -0.903 1.715 1.722 1.00 0.00 C HETATM 53 C39 UNL 1 -1.832 1.065 0.761 1.00 0.00 C HETATM 54 C40 UNL 1 -2.231 2.187 -0.224 1.00 0.00 C HETATM 55 C41 UNL 1 -3.151 0.768 1.524 1.00 0.00 C HETATM 56 C42 UNL 1 -2.950 0.174 2.854 1.00 0.00 C HETATM 57 O15 UNL 1 -3.219 1.165 3.864 1.00 0.00 O HETATM 58 C43 UNL 1 -3.988 2.135 3.322 1.00 0.00 C HETATM 59 O16 UNL 1 -4.825 2.855 3.886 1.00 0.00 O HETATM 60 C44 UNL 1 -3.643 2.186 1.892 1.00 0.00 C HETATM 61 H1 UNL 1 -6.129 3.492 -1.279 1.00 0.00 H HETATM 62 H2 UNL 1 -7.765 3.082 -1.876 1.00 0.00 H HETATM 63 H3 UNL 1 -6.352 2.954 -2.962 1.00 0.00 H HETATM 64 H4 UNL 1 -6.207 -0.933 -0.625 1.00 0.00 H HETATM 65 H5 UNL 1 -7.622 -1.981 0.994 1.00 0.00 H HETATM 66 H6 UNL 1 -8.165 -0.450 1.679 1.00 0.00 H HETATM 67 H7 UNL 1 -8.932 0.124 -0.790 1.00 0.00 H HETATM 68 H8 UNL 1 -9.901 -2.208 0.919 1.00 0.00 H HETATM 69 H9 UNL 1 -10.714 -0.610 0.514 1.00 0.00 H HETATM 70 H10 UNL 1 -11.470 -1.413 -1.539 1.00 0.00 H HETATM 71 H11 UNL 1 -10.630 -4.243 -0.792 1.00 0.00 H HETATM 72 H12 UNL 1 -11.691 -3.346 0.406 1.00 0.00 H HETATM 73 H13 UNL 1 -12.289 -3.657 -1.245 1.00 0.00 H HETATM 74 H14 UNL 1 -5.724 0.241 2.100 1.00 0.00 H HETATM 75 H15 UNL 1 -4.422 -2.295 1.868 1.00 0.00 H HETATM 76 H16 UNL 1 -5.713 -2.496 0.708 1.00 0.00 H HETATM 77 H17 UNL 1 -6.114 -2.057 2.379 1.00 0.00 H HETATM 78 H18 UNL 1 -4.598 1.102 0.059 1.00 0.00 H HETATM 79 H19 UNL 1 -3.378 -0.028 -1.408 1.00 0.00 H HETATM 80 H20 UNL 1 -4.310 -1.440 -0.873 1.00 0.00 H HETATM 81 H21 UNL 1 -2.082 -1.976 -0.835 1.00 0.00 H HETATM 82 H22 UNL 1 -2.348 -1.726 0.906 1.00 0.00 H HETATM 83 H23 UNL 1 -1.428 0.238 -1.186 1.00 0.00 H HETATM 84 H24 UNL 1 -0.570 -2.558 0.356 1.00 0.00 H HETATM 85 H25 UNL 1 -0.158 -2.060 -1.393 1.00 0.00 H HETATM 86 H26 UNL 1 1.114 -2.407 -0.254 1.00 0.00 H HETATM 87 H27 UNL 1 0.439 -0.128 -2.029 1.00 0.00 H HETATM 88 H28 UNL 1 0.893 1.217 -0.968 1.00 0.00 H HETATM 89 H29 UNL 1 2.379 -1.380 -1.437 1.00 0.00 H HETATM 90 H30 UNL 1 2.950 0.250 -1.770 1.00 0.00 H HETATM 91 H31 UNL 1 3.753 -1.186 0.311 1.00 0.00 H HETATM 92 H32 UNL 1 5.301 -0.407 0.779 1.00 0.00 H HETATM 93 H33 UNL 1 7.212 2.429 1.021 1.00 0.00 H HETATM 94 H34 UNL 1 7.133 2.908 3.313 1.00 0.00 H HETATM 95 H35 UNL 1 5.455 3.525 3.251 1.00 0.00 H HETATM 96 H36 UNL 1 7.899 4.681 2.499 1.00 0.00 H HETATM 97 H37 UNL 1 4.273 3.062 0.682 1.00 0.00 H HETATM 98 H38 UNL 1 5.640 4.780 -0.689 1.00 0.00 H HETATM 99 H39 UNL 1 6.492 2.976 -1.390 1.00 0.00 H HETATM 100 H40 UNL 1 4.662 2.342 -2.636 1.00 0.00 H HETATM 101 H41 UNL 1 6.993 0.981 -0.338 1.00 0.00 H HETATM 102 H42 UNL 1 7.612 -0.346 -1.457 1.00 0.00 H HETATM 103 H43 UNL 1 7.448 -3.773 -1.767 1.00 0.00 H HETATM 104 H44 UNL 1 7.780 -2.064 0.362 1.00 0.00 H HETATM 105 H45 UNL 1 9.052 -3.273 -0.137 1.00 0.00 H HETATM 106 H46 UNL 1 9.156 -1.522 -0.680 1.00 0.00 H HETATM 107 H47 UNL 1 8.950 -3.189 -3.323 1.00 0.00 H HETATM 108 H48 UNL 1 10.299 -1.745 -2.575 1.00 0.00 H HETATM 109 H49 UNL 1 6.698 -2.515 -4.145 1.00 0.00 H HETATM 110 H50 UNL 1 8.647 -2.316 -5.509 1.00 0.00 H HETATM 111 H51 UNL 1 5.857 -0.405 -3.973 1.00 0.00 H HETATM 112 H52 UNL 1 7.957 0.610 -4.626 1.00 0.00 H HETATM 113 H53 UNL 1 3.702 -0.277 2.866 1.00 0.00 H HETATM 114 H54 UNL 1 2.957 1.262 2.468 1.00 0.00 H HETATM 115 H55 UNL 1 2.131 0.014 3.585 1.00 0.00 H HETATM 116 H56 UNL 1 1.250 -2.432 2.123 1.00 0.00 H HETATM 117 H57 UNL 1 2.762 -2.085 2.949 1.00 0.00 H HETATM 118 H58 UNL 1 2.905 -2.591 1.278 1.00 0.00 H HETATM 119 H59 UNL 1 0.145 -0.823 2.097 1.00 0.00 H HETATM 120 H60 UNL 1 0.960 1.361 2.742 1.00 0.00 H HETATM 121 H61 UNL 1 1.139 1.853 1.070 1.00 0.00 H HETATM 122 H62 UNL 1 -1.283 1.665 2.764 1.00 0.00 H HETATM 123 H63 UNL 1 -0.838 2.836 1.556 1.00 0.00 H HETATM 124 H64 UNL 1 -2.001 1.905 -1.278 1.00 0.00 H HETATM 125 H65 UNL 1 -1.603 3.107 -0.063 1.00 0.00 H HETATM 126 H66 UNL 1 -3.248 2.506 -0.169 1.00 0.00 H HETATM 127 H67 UNL 1 -1.934 -0.202 3.079 1.00 0.00 H HETATM 128 H68 UNL 1 -3.624 -0.653 3.149 1.00 0.00 H HETATM 129 H69 UNL 1 -2.880 2.951 1.760 1.00 0.00 H HETATM 130 H70 UNL 1 -4.577 2.439 1.349 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 14 64 CONECT 6 7 65 66 CONECT 7 8 13 67 CONECT 8 9 68 69 CONECT 9 10 11 70 CONECT 10 71 72 73 CONECT 11 12 12 13 CONECT 14 15 16 74 CONECT 15 75 76 77 CONECT 16 17 55 78 CONECT 17 18 79 80 CONECT 18 19 81 82 CONECT 19 20 53 83 CONECT 20 21 22 50 CONECT 21 84 85 86 CONECT 22 23 87 88 CONECT 23 24 89 90 CONECT 24 25 47 91 CONECT 25 26 CONECT 26 27 35 92 CONECT 27 28 CONECT 28 29 31 93 CONECT 29 30 94 95 CONECT 30 96 CONECT 31 32 33 97 CONECT 32 98 CONECT 33 34 35 99 CONECT 34 100 CONECT 35 36 101 CONECT 36 37 CONECT 37 38 45 102 CONECT 38 39 CONECT 39 40 41 103 CONECT 40 104 105 106 CONECT 41 42 43 107 CONECT 42 108 CONECT 43 44 45 109 CONECT 44 110 CONECT 45 46 111 CONECT 46 112 CONECT 47 48 49 50 CONECT 48 113 114 115 CONECT 49 116 117 118 CONECT 50 51 119 CONECT 51 52 120 121 CONECT 52 53 122 123 CONECT 53 54 55 CONECT 54 124 125 126 CONECT 55 56 60 CONECT 56 57 127 128 CONECT 57 58 CONECT 58 59 59 60 CONECT 60 129 130 END