COMPND HMDB0112114 HETATM 1 C1 UNL 1 10.929 0.513 -0.682 1.00 0.00 C HETATM 2 C2 UNL 1 11.774 -0.685 -0.473 1.00 0.00 C HETATM 3 C3 UNL 1 11.825 -1.246 0.872 1.00 0.00 C HETATM 4 C4 UNL 1 10.716 -1.849 1.551 1.00 0.00 C HETATM 5 C5 UNL 1 9.472 -1.253 1.973 1.00 0.00 C HETATM 6 C6 UNL 1 8.469 -0.680 1.058 1.00 0.00 C HETATM 7 C7 UNL 1 8.010 -1.651 0.014 1.00 0.00 C HETATM 8 C8 UNL 1 7.024 -1.026 -0.897 1.00 0.00 C HETATM 9 C9 UNL 1 5.807 -0.572 -0.124 1.00 0.00 C HETATM 10 C10 UNL 1 4.863 0.032 -1.127 1.00 0.00 C HETATM 11 C11 UNL 1 3.597 0.542 -0.474 1.00 0.00 C HETATM 12 C12 UNL 1 2.805 -0.531 0.229 1.00 0.00 C HETATM 13 C13 UNL 1 2.343 -1.617 -0.642 1.00 0.00 C HETATM 14 C14 UNL 1 1.406 -1.409 -1.743 1.00 0.00 C HETATM 15 C15 UNL 1 0.022 -0.999 -1.532 1.00 0.00 C HETATM 16 C16 UNL 1 -0.297 0.298 -0.941 1.00 0.00 C HETATM 17 O1 UNL 1 0.475 1.245 -0.686 1.00 0.00 O HETATM 18 O2 UNL 1 -1.634 0.547 -0.602 1.00 0.00 O HETATM 19 C17 UNL 1 -2.150 1.689 -0.038 1.00 0.00 C HETATM 20 C18 UNL 1 -2.442 1.498 1.410 1.00 0.00 C HETATM 21 C19 UNL 1 -3.310 0.386 1.802 1.00 0.00 C HETATM 22 C20 UNL 1 -4.693 0.276 1.257 1.00 0.00 C HETATM 23 C21 UNL 1 -5.352 -0.923 1.907 1.00 0.00 C HETATM 24 C22 UNL 1 -6.772 -1.118 1.360 1.00 0.00 C HETATM 25 C23 UNL 1 -7.581 0.066 1.662 1.00 0.00 C HETATM 26 C24 UNL 1 -9.019 0.087 1.387 1.00 0.00 C HETATM 27 C25 UNL 1 -9.493 -0.148 0.020 1.00 0.00 C HETATM 28 C26 UNL 1 -9.309 -1.498 -0.552 1.00 0.00 C HETATM 29 C27 UNL 1 -9.868 -1.535 -1.983 1.00 0.00 C HETATM 30 C28 UNL 1 -11.332 -1.202 -1.989 1.00 0.00 C HETATM 31 C29 UNL 1 -2.918 2.639 -0.840 1.00 0.00 C HETATM 32 C30 UNL 1 -4.163 2.269 -1.540 1.00 0.00 C HETATM 33 C31 UNL 1 -4.685 3.484 -2.361 1.00 0.00 C HETATM 34 C32 UNL 1 -4.960 4.620 -1.478 1.00 0.00 C HETATM 35 O3 UNL 1 -5.930 4.613 -0.678 1.00 0.00 O HETATM 36 O4 UNL 1 -4.143 5.757 -1.498 1.00 0.00 O HETATM 37 H1 UNL 1 9.987 0.273 -1.180 1.00 0.00 H HETATM 38 H2 UNL 1 10.742 1.045 0.271 1.00 0.00 H HETATM 39 H3 UNL 1 11.527 1.207 -1.354 1.00 0.00 H HETATM 40 H4 UNL 1 12.808 -0.551 -0.924 1.00 0.00 H HETATM 41 H5 UNL 1 11.351 -1.510 -1.153 1.00 0.00 H HETATM 42 H6 UNL 1 12.280 -0.454 1.590 1.00 0.00 H HETATM 43 H7 UNL 1 12.728 -1.982 0.859 1.00 0.00 H HETATM 44 H8 UNL 1 11.155 -2.338 2.525 1.00 0.00 H HETATM 45 H9 UNL 1 10.498 -2.853 0.978 1.00 0.00 H HETATM 46 H10 UNL 1 9.714 -0.436 2.750 1.00 0.00 H HETATM 47 H11 UNL 1 8.880 -1.982 2.649 1.00 0.00 H HETATM 48 H12 UNL 1 8.606 0.306 0.679 1.00 0.00 H HETATM 49 H13 UNL 1 7.511 -0.516 1.755 1.00 0.00 H HETATM 50 H14 UNL 1 8.886 -1.982 -0.590 1.00 0.00 H HETATM 51 H15 UNL 1 7.516 -2.554 0.476 1.00 0.00 H HETATM 52 H16 UNL 1 7.438 -0.210 -1.524 1.00 0.00 H HETATM 53 H17 UNL 1 6.667 -1.813 -1.609 1.00 0.00 H HETATM 54 H18 UNL 1 6.039 0.188 0.651 1.00 0.00 H HETATM 55 H19 UNL 1 5.351 -1.456 0.328 1.00 0.00 H HETATM 56 H20 UNL 1 4.638 -0.668 -1.937 1.00 0.00 H HETATM 57 H21 UNL 1 5.354 0.915 -1.583 1.00 0.00 H HETATM 58 H22 UNL 1 3.798 1.380 0.204 1.00 0.00 H HETATM 59 H23 UNL 1 2.984 0.931 -1.313 1.00 0.00 H HETATM 60 H24 UNL 1 3.536 -1.017 0.966 1.00 0.00 H HETATM 61 H25 UNL 1 2.056 -0.078 0.882 1.00 0.00 H HETATM 62 H26 UNL 1 3.262 -2.122 -1.073 1.00 0.00 H HETATM 63 H27 UNL 1 1.887 -2.404 0.049 1.00 0.00 H HETATM 64 H28 UNL 1 1.361 -2.400 -2.317 1.00 0.00 H HETATM 65 H29 UNL 1 1.872 -0.727 -2.533 1.00 0.00 H HETATM 66 H30 UNL 1 -0.573 -1.795 -0.960 1.00 0.00 H HETATM 67 H31 UNL 1 -0.562 -1.008 -2.527 1.00 0.00 H HETATM 68 H32 UNL 1 -1.100 2.351 0.061 1.00 0.00 H HETATM 69 H33 UNL 1 -1.437 1.328 1.942 1.00 0.00 H HETATM 70 H34 UNL 1 -2.756 2.483 1.892 1.00 0.00 H HETATM 71 H35 UNL 1 -3.382 0.319 2.946 1.00 0.00 H HETATM 72 H36 UNL 1 -2.827 -0.631 1.580 1.00 0.00 H HETATM 73 H37 UNL 1 -4.671 0.016 0.147 1.00 0.00 H HETATM 74 H38 UNL 1 -5.231 1.220 1.354 1.00 0.00 H HETATM 75 H39 UNL 1 -5.428 -0.716 2.996 1.00 0.00 H HETATM 76 H40 UNL 1 -4.768 -1.825 1.672 1.00 0.00 H HETATM 77 H41 UNL 1 -7.123 -2.094 1.669 1.00 0.00 H HETATM 78 H42 UNL 1 -6.547 -1.176 0.223 1.00 0.00 H HETATM 79 H43 UNL 1 -7.449 0.314 2.770 1.00 0.00 H HETATM 80 H44 UNL 1 -7.094 0.943 1.107 1.00 0.00 H HETATM 81 H45 UNL 1 -9.392 1.110 1.740 1.00 0.00 H HETATM 82 H46 UNL 1 -9.511 -0.656 2.124 1.00 0.00 H HETATM 83 H47 UNL 1 -10.599 0.148 0.010 1.00 0.00 H HETATM 84 H48 UNL 1 -8.975 0.608 -0.669 1.00 0.00 H HETATM 85 H49 UNL 1 -8.334 -1.954 -0.546 1.00 0.00 H HETATM 86 H50 UNL 1 -9.977 -2.224 0.014 1.00 0.00 H HETATM 87 H51 UNL 1 -9.329 -0.829 -2.633 1.00 0.00 H HETATM 88 H52 UNL 1 -9.731 -2.560 -2.391 1.00 0.00 H HETATM 89 H53 UNL 1 -11.498 -0.122 -2.176 1.00 0.00 H HETATM 90 H54 UNL 1 -11.811 -1.562 -1.065 1.00 0.00 H HETATM 91 H55 UNL 1 -11.804 -1.794 -2.825 1.00 0.00 H HETATM 92 H56 UNL 1 -3.202 3.500 -0.135 1.00 0.00 H HETATM 93 H57 UNL 1 -2.205 3.174 -1.559 1.00 0.00 H HETATM 94 H58 UNL 1 -3.974 1.483 -2.287 1.00 0.00 H HETATM 95 H59 UNL 1 -5.020 1.972 -0.926 1.00 0.00 H HETATM 96 H60 UNL 1 -3.948 3.730 -3.137 1.00 0.00 H HETATM 97 H61 UNL 1 -5.603 3.127 -2.857 1.00 0.00 H HETATM 98 H62 UNL 1 -4.057 6.311 -2.335 1.00 0.00 H CONECT 1 2 37 38 39 CONECT 2 3 40 41 CONECT 3 4 42 43 CONECT 4 5 44 45 CONECT 5 6 46 47 CONECT 6 7 48 49 CONECT 7 8 50 51 CONECT 8 9 52 53 CONECT 9 10 54 55 CONECT 10 11 56 57 CONECT 11 12 58 59 CONECT 12 13 60 61 CONECT 13 14 62 63 CONECT 14 15 64 65 CONECT 15 16 66 67 CONECT 16 17 17 18 CONECT 18 19 CONECT 19 20 31 68 CONECT 20 21 69 70 CONECT 21 22 71 72 CONECT 22 23 73 74 CONECT 23 24 75 76 CONECT 24 25 77 78 CONECT 25 26 79 80 CONECT 26 27 81 82 CONECT 27 28 83 84 CONECT 28 29 85 86 CONECT 29 30 87 88 CONECT 30 89 90 91 CONECT 31 32 92 93 CONECT 32 33 94 95 CONECT 33 34 96 97 CONECT 34 35 35 36 CONECT 36 98 END