COMPND HMDB0007247 HETATM 1 C1 UNL 1 -13.186 2.584 0.999 1.00 0.00 C HETATM 2 C2 UNL 1 -13.466 1.619 -0.124 1.00 0.00 C HETATM 3 C3 UNL 1 -12.324 1.434 -1.054 1.00 0.00 C HETATM 4 C4 UNL 1 -11.026 0.994 -0.551 1.00 0.00 C HETATM 5 C5 UNL 1 -10.910 -0.310 0.120 1.00 0.00 C HETATM 6 C6 UNL 1 -11.600 -0.548 1.375 1.00 0.00 C HETATM 7 C7 UNL 1 -11.049 -0.841 2.528 1.00 0.00 C HETATM 8 C8 UNL 1 -9.590 -0.976 2.718 1.00 0.00 C HETATM 9 C9 UNL 1 -9.227 -2.323 3.190 1.00 0.00 C HETATM 10 C10 UNL 1 -8.426 -3.130 2.549 1.00 0.00 C HETATM 11 C11 UNL 1 -7.751 -2.856 1.270 1.00 0.00 C HETATM 12 C12 UNL 1 -6.248 -2.960 1.504 1.00 0.00 C HETATM 13 C13 UNL 1 -5.509 -2.678 0.233 1.00 0.00 C HETATM 14 C14 UNL 1 -5.776 -1.276 -0.288 1.00 0.00 C HETATM 15 C15 UNL 1 -5.007 -1.044 -1.573 1.00 0.00 C HETATM 16 C16 UNL 1 -5.295 0.348 -2.056 1.00 0.00 C HETATM 17 C17 UNL 1 -4.876 1.416 -1.108 1.00 0.00 C HETATM 18 C18 UNL 1 -3.376 1.396 -0.854 1.00 0.00 C HETATM 19 O1 UNL 1 -2.905 2.121 0.057 1.00 0.00 O HETATM 20 O2 UNL 1 -2.554 0.610 -1.599 1.00 0.00 O HETATM 21 C19 UNL 1 -1.204 0.450 -1.502 1.00 0.00 C HETATM 22 C20 UNL 1 -0.740 -0.371 -0.336 1.00 0.00 C HETATM 23 C21 UNL 1 -1.187 0.026 1.010 1.00 0.00 C HETATM 24 O3 UNL 1 -0.598 -0.937 1.907 1.00 0.00 O HETATM 25 O4 UNL 1 0.707 -0.410 -0.346 1.00 0.00 O HETATM 26 C22 UNL 1 1.399 -1.557 -0.601 1.00 0.00 C HETATM 27 O5 UNL 1 0.730 -2.616 -0.831 1.00 0.00 O HETATM 28 C23 UNL 1 2.862 -1.636 -0.626 1.00 0.00 C HETATM 29 C24 UNL 1 3.453 -0.312 -0.137 1.00 0.00 C HETATM 30 C25 UNL 1 4.959 -0.414 -0.202 1.00 0.00 C HETATM 31 C26 UNL 1 5.692 0.789 0.261 1.00 0.00 C HETATM 32 C27 UNL 1 5.435 2.061 -0.433 1.00 0.00 C HETATM 33 C28 UNL 1 5.669 2.202 -1.869 1.00 0.00 C HETATM 34 C29 UNL 1 7.015 2.008 -2.443 1.00 0.00 C HETATM 35 C30 UNL 1 7.527 0.667 -2.255 1.00 0.00 C HETATM 36 C31 UNL 1 8.621 0.390 -1.624 1.00 0.00 C HETATM 37 C32 UNL 1 9.488 1.376 -1.016 1.00 0.00 C HETATM 38 C33 UNL 1 10.853 1.282 -1.678 1.00 0.00 C HETATM 39 C34 UNL 1 11.452 -0.095 -1.527 1.00 0.00 C HETATM 40 C35 UNL 1 11.651 -0.537 -0.117 1.00 0.00 C HETATM 41 C36 UNL 1 12.574 0.354 0.667 1.00 0.00 C HETATM 42 C37 UNL 1 12.716 -0.175 2.088 1.00 0.00 C HETATM 43 C38 UNL 1 13.274 -1.580 2.087 1.00 0.00 C HETATM 44 C39 UNL 1 14.621 -1.645 1.443 1.00 0.00 C HETATM 45 H1 UNL 1 -14.011 3.299 1.173 1.00 0.00 H HETATM 46 H2 UNL 1 -12.264 3.168 0.826 1.00 0.00 H HETATM 47 H3 UNL 1 -13.012 2.001 1.931 1.00 0.00 H HETATM 48 H4 UNL 1 -14.000 0.707 0.153 1.00 0.00 H HETATM 49 H5 UNL 1 -14.249 2.202 -0.763 1.00 0.00 H HETATM 50 H6 UNL 1 -12.239 2.355 -1.713 1.00 0.00 H HETATM 51 H7 UNL 1 -12.671 0.631 -1.801 1.00 0.00 H HETATM 52 H8 UNL 1 -10.575 1.768 0.163 1.00 0.00 H HETATM 53 H9 UNL 1 -10.296 1.032 -1.444 1.00 0.00 H HETATM 54 H10 UNL 1 -11.300 -1.127 -0.594 1.00 0.00 H HETATM 55 H11 UNL 1 -9.827 -0.561 0.205 1.00 0.00 H HETATM 56 H12 UNL 1 -12.709 -0.498 1.363 1.00 0.00 H HETATM 57 H13 UNL 1 -11.744 -0.986 3.372 1.00 0.00 H HETATM 58 H14 UNL 1 -9.392 -0.306 3.646 1.00 0.00 H HETATM 59 H15 UNL 1 -8.988 -0.605 1.898 1.00 0.00 H HETATM 60 H16 UNL 1 -9.677 -2.639 4.143 1.00 0.00 H HETATM 61 H17 UNL 1 -8.256 -4.119 3.045 1.00 0.00 H HETATM 62 H18 UNL 1 -7.977 -3.723 0.578 1.00 0.00 H HETATM 63 H19 UNL 1 -8.049 -1.919 0.834 1.00 0.00 H HETATM 64 H20 UNL 1 -5.924 -2.272 2.330 1.00 0.00 H HETATM 65 H21 UNL 1 -6.002 -3.978 1.825 1.00 0.00 H HETATM 66 H22 UNL 1 -5.933 -3.371 -0.548 1.00 0.00 H HETATM 67 H23 UNL 1 -4.437 -2.872 0.325 1.00 0.00 H HETATM 68 H24 UNL 1 -5.525 -0.551 0.508 1.00 0.00 H HETATM 69 H25 UNL 1 -6.844 -1.124 -0.538 1.00 0.00 H HETATM 70 H26 UNL 1 -5.367 -1.759 -2.361 1.00 0.00 H HETATM 71 H27 UNL 1 -3.942 -1.212 -1.445 1.00 0.00 H HETATM 72 H28 UNL 1 -6.402 0.450 -2.213 1.00 0.00 H HETATM 73 H29 UNL 1 -4.845 0.504 -3.063 1.00 0.00 H HETATM 74 H30 UNL 1 -5.061 2.441 -1.493 1.00 0.00 H HETATM 75 H31 UNL 1 -5.364 1.319 -0.130 1.00 0.00 H HETATM 76 H32 UNL 1 -0.690 1.470 -1.439 1.00 0.00 H HETATM 77 H33 UNL 1 -0.764 0.019 -2.453 1.00 0.00 H HETATM 78 H34 UNL 1 -1.036 -1.456 -0.543 1.00 0.00 H HETATM 79 H35 UNL 1 -0.799 1.000 1.314 1.00 0.00 H HETATM 80 H36 UNL 1 -2.288 -0.076 1.175 1.00 0.00 H HETATM 81 H37 UNL 1 0.315 -1.159 1.606 1.00 0.00 H HETATM 82 H38 UNL 1 3.238 -1.872 -1.652 1.00 0.00 H HETATM 83 H39 UNL 1 3.254 -2.464 0.028 1.00 0.00 H HETATM 84 H40 UNL 1 3.090 -0.190 0.903 1.00 0.00 H HETATM 85 H41 UNL 1 3.028 0.500 -0.732 1.00 0.00 H HETATM 86 H42 UNL 1 5.210 -0.804 -1.188 1.00 0.00 H HETATM 87 H43 UNL 1 5.226 -1.246 0.518 1.00 0.00 H HETATM 88 H44 UNL 1 6.743 0.549 0.425 1.00 0.00 H HETATM 89 H45 UNL 1 5.302 0.957 1.337 1.00 0.00 H HETATM 90 H46 UNL 1 4.404 2.460 -0.168 1.00 0.00 H HETATM 91 H47 UNL 1 6.099 2.837 0.083 1.00 0.00 H HETATM 92 H48 UNL 1 4.950 1.602 -2.500 1.00 0.00 H HETATM 93 H49 UNL 1 5.367 3.273 -2.143 1.00 0.00 H HETATM 94 H50 UNL 1 7.731 2.826 -2.220 1.00 0.00 H HETATM 95 H51 UNL 1 6.877 2.123 -3.577 1.00 0.00 H HETATM 96 H52 UNL 1 6.903 -0.141 -2.707 1.00 0.00 H HETATM 97 H53 UNL 1 8.896 -0.677 -1.549 1.00 0.00 H HETATM 98 H54 UNL 1 9.683 1.015 0.045 1.00 0.00 H HETATM 99 H55 UNL 1 9.140 2.390 -0.895 1.00 0.00 H HETATM 100 H56 UNL 1 10.707 1.428 -2.785 1.00 0.00 H HETATM 101 H57 UNL 1 11.545 2.061 -1.364 1.00 0.00 H HETATM 102 H58 UNL 1 12.456 -0.047 -2.011 1.00 0.00 H HETATM 103 H59 UNL 1 10.847 -0.857 -2.065 1.00 0.00 H HETATM 104 H60 UNL 1 12.112 -1.565 -0.171 1.00 0.00 H HETATM 105 H61 UNL 1 10.695 -0.702 0.432 1.00 0.00 H HETATM 106 H62 UNL 1 12.166 1.379 0.760 1.00 0.00 H HETATM 107 H63 UNL 1 13.536 0.424 0.147 1.00 0.00 H HETATM 108 H64 UNL 1 13.441 0.471 2.615 1.00 0.00 H HETATM 109 H65 UNL 1 11.707 -0.166 2.525 1.00 0.00 H HETATM 110 H66 UNL 1 12.582 -2.331 1.659 1.00 0.00 H HETATM 111 H67 UNL 1 13.408 -1.861 3.163 1.00 0.00 H HETATM 112 H68 UNL 1 14.583 -1.813 0.352 1.00 0.00 H HETATM 113 H69 UNL 1 15.175 -2.503 1.897 1.00 0.00 H HETATM 114 H70 UNL 1 15.174 -0.727 1.706 1.00 0.00 H CONECT 1 2 45 46 47 CONECT 2 3 48 49 CONECT 3 4 50 51 CONECT 4 5 52 53 CONECT 5 6 54 55 CONECT 6 7 7 56 CONECT 7 8 57 CONECT 8 9 58 59 CONECT 9 10 10 60 CONECT 10 11 61 CONECT 11 12 62 63 CONECT 12 13 64 65 CONECT 13 14 66 67 CONECT 14 15 68 69 CONECT 15 16 70 71 CONECT 16 17 72 73 CONECT 17 18 74 75 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 76 77 CONECT 22 23 25 78 CONECT 23 24 79 80 CONECT 24 81 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 82 83 CONECT 29 30 84 85 CONECT 30 31 86 87 CONECT 31 32 88 89 CONECT 32 33 90 91 CONECT 33 34 92 93 CONECT 34 35 94 95 CONECT 35 36 36 96 CONECT 36 37 97 CONECT 37 38 98 99 CONECT 38 39 100 101 CONECT 39 40 102 103 CONECT 40 41 104 105 CONECT 41 42 106 107 CONECT 42 43 108 109 CONECT 43 44 110 111 CONECT 44 112 113 114 END