COMPND HMDB0280912 HETATM 1 C1 UNL 1 4.268 6.403 5.785 1.00 0.00 C HETATM 2 C2 UNL 1 4.479 7.316 6.947 1.00 0.00 C HETATM 3 C3 UNL 1 4.473 6.638 8.277 1.00 0.00 C HETATM 4 C4 UNL 1 3.172 5.934 8.614 1.00 0.00 C HETATM 5 C5 UNL 1 2.039 6.855 8.657 1.00 0.00 C HETATM 6 C6 UNL 1 0.988 6.752 7.896 1.00 0.00 C HETATM 7 C7 UNL 1 0.768 5.710 6.881 1.00 0.00 C HETATM 8 C8 UNL 1 0.589 6.389 5.535 1.00 0.00 C HETATM 9 C9 UNL 1 0.379 5.375 4.434 1.00 0.00 C HETATM 10 C10 UNL 1 1.575 4.469 4.276 1.00 0.00 C HETATM 11 C11 UNL 1 1.284 3.424 3.190 1.00 0.00 C HETATM 12 C12 UNL 1 2.499 2.543 3.004 1.00 0.00 C HETATM 13 C13 UNL 1 2.323 1.437 2.037 1.00 0.00 C HETATM 14 C14 UNL 1 1.977 1.829 0.653 1.00 0.00 C HETATM 15 O1 UNL 1 1.947 3.063 0.358 1.00 0.00 O HETATM 16 O2 UNL 1 1.683 0.942 -0.325 1.00 0.00 O HETATM 17 C15 UNL 1 1.334 1.183 -1.636 1.00 0.00 C HETATM 18 C16 UNL 1 -0.007 0.552 -1.989 1.00 0.00 C HETATM 19 O3 UNL 1 -0.998 1.147 -1.178 1.00 0.00 O HETATM 20 C17 UNL 1 -2.300 0.679 -1.139 1.00 0.00 C HETATM 21 O4 UNL 1 -2.574 -0.319 -1.835 1.00 0.00 O HETATM 22 C18 UNL 1 -3.295 1.329 -0.317 1.00 0.00 C HETATM 23 C19 UNL 1 -4.506 0.585 0.059 1.00 0.00 C HETATM 24 C20 UNL 1 -5.351 -0.022 -1.004 1.00 0.00 C HETATM 25 C21 UNL 1 -6.516 -0.609 -0.355 1.00 0.00 C HETATM 26 C22 UNL 1 -6.837 -1.841 -0.347 1.00 0.00 C HETATM 27 C23 UNL 1 -6.070 -2.918 -1.005 1.00 0.00 C HETATM 28 C24 UNL 1 -5.666 -3.848 0.113 1.00 0.00 C HETATM 29 C25 UNL 1 -4.461 -4.204 0.393 1.00 0.00 C HETATM 30 C26 UNL 1 -3.235 -3.775 -0.348 1.00 0.00 C HETATM 31 C27 UNL 1 -2.507 -4.981 -0.755 1.00 0.00 C HETATM 32 C28 UNL 1 -2.166 -5.417 -1.912 1.00 0.00 C HETATM 33 C29 UNL 1 -2.351 -4.911 -3.243 1.00 0.00 C HETATM 34 C30 UNL 1 -3.006 -3.627 -3.434 1.00 0.00 C HETATM 35 C31 UNL 1 -4.142 -3.413 -4.077 1.00 0.00 C HETATM 36 C32 UNL 1 -4.934 -4.456 -4.709 1.00 0.00 C HETATM 37 C33 UNL 1 -5.030 -4.147 -6.209 1.00 0.00 C HETATM 38 C34 UNL 1 -5.695 -2.832 -6.489 1.00 0.00 C HETATM 39 C35 UNL 1 -5.768 -2.557 -7.985 1.00 0.00 C HETATM 40 C36 UNL 1 -6.565 -3.657 -8.692 1.00 0.00 C HETATM 41 O5 UNL 1 -6.412 -1.325 -8.166 1.00 0.00 O HETATM 42 C37 UNL 1 2.391 0.519 -2.536 1.00 0.00 C HETATM 43 O6 UNL 1 2.382 -0.872 -2.281 1.00 0.00 O HETATM 44 P1 UNL 1 3.494 -1.685 -3.242 1.00 0.00 P HETATM 45 O7 UNL 1 4.662 -0.819 -3.637 1.00 0.00 O HETATM 46 O8 UNL 1 2.708 -2.205 -4.658 1.00 0.00 O HETATM 47 O9 UNL 1 4.039 -3.100 -2.445 1.00 0.00 O HETATM 48 C38 UNL 1 5.222 -2.797 -1.750 1.00 0.00 C HETATM 49 C39 UNL 1 5.698 -4.044 -1.033 1.00 0.00 C HETATM 50 N1 UNL 1 4.628 -4.431 -0.109 1.00 0.00 N HETATM 51 C40 UNL 1 6.935 -3.787 -0.275 1.00 0.00 C HETATM 52 O10 UNL 1 6.948 -3.902 0.962 1.00 0.00 O HETATM 53 O11 UNL 1 8.081 -3.419 -0.943 1.00 0.00 O HETATM 54 H1 UNL 1 3.802 6.972 4.936 1.00 0.00 H HETATM 55 H2 UNL 1 3.618 5.542 6.018 1.00 0.00 H HETATM 56 H3 UNL 1 5.246 5.979 5.418 1.00 0.00 H HETATM 57 H4 UNL 1 5.499 7.783 6.837 1.00 0.00 H HETATM 58 H5 UNL 1 3.753 8.178 6.940 1.00 0.00 H HETATM 59 H6 UNL 1 5.308 5.904 8.287 1.00 0.00 H HETATM 60 H7 UNL 1 4.672 7.393 9.074 1.00 0.00 H HETATM 61 H8 UNL 1 3.322 5.582 9.685 1.00 0.00 H HETATM 62 H9 UNL 1 3.065 5.020 8.042 1.00 0.00 H HETATM 63 H10 UNL 1 2.098 7.677 9.386 1.00 0.00 H HETATM 64 H11 UNL 1 0.188 7.521 8.026 1.00 0.00 H HETATM 65 H12 UNL 1 -0.213 5.217 7.114 1.00 0.00 H HETATM 66 H13 UNL 1 1.508 4.927 6.910 1.00 0.00 H HETATM 67 H14 UNL 1 -0.330 6.998 5.611 1.00 0.00 H HETATM 68 H15 UNL 1 1.409 7.089 5.296 1.00 0.00 H HETATM 69 H16 UNL 1 -0.544 4.798 4.533 1.00 0.00 H HETATM 70 H17 UNL 1 0.282 5.958 3.494 1.00 0.00 H HETATM 71 H18 UNL 1 2.485 4.982 3.970 1.00 0.00 H HETATM 72 H19 UNL 1 1.694 3.877 5.214 1.00 0.00 H HETATM 73 H20 UNL 1 1.118 3.994 2.264 1.00 0.00 H HETATM 74 H21 UNL 1 0.426 2.792 3.476 1.00 0.00 H HETATM 75 H22 UNL 1 2.881 2.169 3.986 1.00 0.00 H HETATM 76 H23 UNL 1 3.308 3.247 2.639 1.00 0.00 H HETATM 77 H24 UNL 1 1.541 0.709 2.406 1.00 0.00 H HETATM 78 H25 UNL 1 3.260 0.813 1.994 1.00 0.00 H HETATM 79 H26 UNL 1 1.294 2.238 -1.889 1.00 0.00 H HETATM 80 H27 UNL 1 0.049 -0.525 -1.962 1.00 0.00 H HETATM 81 H28 UNL 1 -0.217 0.859 -3.058 1.00 0.00 H HETATM 82 H29 UNL 1 -2.814 1.663 0.664 1.00 0.00 H HETATM 83 H30 UNL 1 -3.523 2.326 -0.806 1.00 0.00 H HETATM 84 H31 UNL 1 -4.327 -0.198 0.844 1.00 0.00 H HETATM 85 H32 UNL 1 -5.182 1.320 0.604 1.00 0.00 H HETATM 86 H33 UNL 1 -5.740 0.841 -1.627 1.00 0.00 H HETATM 87 H34 UNL 1 -4.839 -0.669 -1.727 1.00 0.00 H HETATM 88 H35 UNL 1 -7.165 0.143 0.179 1.00 0.00 H HETATM 89 H36 UNL 1 -7.763 -2.193 0.187 1.00 0.00 H HETATM 90 H37 UNL 1 -6.821 -3.514 -1.598 1.00 0.00 H HETATM 91 H38 UNL 1 -5.202 -2.637 -1.547 1.00 0.00 H HETATM 92 H39 UNL 1 -6.466 -4.269 0.757 1.00 0.00 H HETATM 93 H40 UNL 1 -4.239 -4.891 1.254 1.00 0.00 H HETATM 94 H41 UNL 1 -2.600 -3.276 0.459 1.00 0.00 H HETATM 95 H42 UNL 1 -3.377 -3.035 -1.095 1.00 0.00 H HETATM 96 H43 UNL 1 -2.178 -5.659 0.116 1.00 0.00 H HETATM 97 H44 UNL 1 -1.587 -6.428 -1.870 1.00 0.00 H HETATM 98 H45 UNL 1 -1.277 -4.743 -3.658 1.00 0.00 H HETATM 99 H46 UNL 1 -2.747 -5.701 -3.947 1.00 0.00 H HETATM 100 H47 UNL 1 -2.516 -2.691 -3.066 1.00 0.00 H HETATM 101 H48 UNL 1 -4.516 -2.387 -4.134 1.00 0.00 H HETATM 102 H49 UNL 1 -5.993 -4.452 -4.326 1.00 0.00 H HETATM 103 H50 UNL 1 -4.482 -5.444 -4.640 1.00 0.00 H HETATM 104 H51 UNL 1 -3.963 -4.058 -6.571 1.00 0.00 H HETATM 105 H52 UNL 1 -5.478 -4.979 -6.767 1.00 0.00 H HETATM 106 H53 UNL 1 -5.221 -1.987 -5.959 1.00 0.00 H HETATM 107 H54 UNL 1 -6.757 -2.935 -6.140 1.00 0.00 H HETATM 108 H55 UNL 1 -4.790 -2.509 -8.469 1.00 0.00 H HETATM 109 H56 UNL 1 -5.963 -4.577 -8.720 1.00 0.00 H HETATM 110 H57 UNL 1 -7.555 -3.805 -8.212 1.00 0.00 H HETATM 111 H58 UNL 1 -6.753 -3.301 -9.725 1.00 0.00 H HETATM 112 H59 UNL 1 -7.403 -1.527 -8.192 1.00 0.00 H HETATM 113 H60 UNL 1 3.400 0.879 -2.247 1.00 0.00 H HETATM 114 H61 UNL 1 2.162 0.730 -3.589 1.00 0.00 H HETATM 115 H62 UNL 1 2.178 -3.013 -4.394 1.00 0.00 H HETATM 116 H63 UNL 1 5.050 -1.972 -1.062 1.00 0.00 H HETATM 117 H64 UNL 1 5.961 -2.499 -2.539 1.00 0.00 H HETATM 118 H65 UNL 1 5.831 -4.867 -1.772 1.00 0.00 H HETATM 119 H66 UNL 1 3.842 -4.898 -0.612 1.00 0.00 H HETATM 120 H67 UNL 1 5.004 -5.029 0.670 1.00 0.00 H HETATM 121 H68 UNL 1 8.241 -2.453 -1.269 1.00 0.00 H CONECT 1 2 54 55 56 CONECT 2 3 57 58 CONECT 3 4 59 60 CONECT 4 5 61 62 CONECT 5 6 6 63 CONECT 6 7 64 CONECT 7 8 65 66 CONECT 8 9 67 68 CONECT 9 10 69 70 CONECT 10 11 71 72 CONECT 11 12 73 74 CONECT 12 13 75 76 CONECT 13 14 77 78 CONECT 14 15 15 16 CONECT 16 17 CONECT 17 18 42 79 CONECT 18 19 80 81 CONECT 19 20 CONECT 20 21 21 22 CONECT 22 23 82 83 CONECT 23 24 84 85 CONECT 24 25 86 87 CONECT 25 26 26 88 CONECT 26 27 89 CONECT 27 28 90 91 CONECT 28 29 29 92 CONECT 29 30 93 CONECT 30 31 94 95 CONECT 31 32 32 96 CONECT 32 33 97 CONECT 33 34 98 99 CONECT 34 35 35 100 CONECT 35 36 101 CONECT 36 37 102 103 CONECT 37 38 104 105 CONECT 38 39 106 107 CONECT 39 40 41 108 CONECT 40 109 110 111 CONECT 41 112 CONECT 42 43 113 114 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 46 115 CONECT 47 48 CONECT 48 49 116 117 CONECT 49 50 51 118 CONECT 50 119 120 CONECT 51 52 52 53 CONECT 53 121 END