COMPND HMDB0061019 HETATM 1 C1 UNL 1 0.490 8.282 1.499 1.00 0.00 C HETATM 2 O1 UNL 1 0.862 6.975 1.360 1.00 0.00 O HETATM 3 C2 UNL 1 -0.109 6.097 0.945 1.00 0.00 C HETATM 4 C3 UNL 1 -1.258 6.092 1.914 1.00 0.00 C HETATM 5 C4 UNL 1 0.579 4.729 0.886 1.00 0.00 C HETATM 6 C5 UNL 1 -0.371 3.654 0.367 1.00 0.00 C HETATM 7 O2 UNL 1 0.224 2.778 -0.487 1.00 0.00 O HETATM 8 C6 UNL 1 0.205 1.432 -0.118 1.00 0.00 C HETATM 9 C7 UNL 1 -0.586 0.711 -1.172 1.00 0.00 C HETATM 10 C8 UNL 1 -1.975 1.365 -1.100 1.00 0.00 C HETATM 11 C9 UNL 1 -0.707 -0.734 -1.140 1.00 0.00 C HETATM 12 O3 UNL 1 -2.050 -1.096 -1.128 1.00 0.00 O HETATM 13 C10 UNL 1 -2.543 -1.799 -0.100 1.00 0.00 C HETATM 14 O4 UNL 1 -2.941 -3.037 -0.677 1.00 0.00 O HETATM 15 C11 UNL 1 -4.255 -3.139 -0.972 1.00 0.00 C HETATM 16 C12 UNL 1 -4.872 -2.087 -1.841 1.00 0.00 C HETATM 17 C13 UNL 1 -5.026 -3.325 0.325 1.00 0.00 C HETATM 18 C14 UNL 1 -4.519 -2.341 1.305 1.00 0.00 C HETATM 19 N1 UNL 1 -5.594 -1.849 2.127 1.00 0.00 N HETATM 20 C15 UNL 1 -5.114 -1.599 3.497 1.00 0.00 C HETATM 21 C16 UNL 1 -6.607 -2.889 2.280 1.00 0.00 C HETATM 22 C17 UNL 1 -3.685 -1.219 0.699 1.00 0.00 C HETATM 23 O5 UNL 1 -3.155 -0.574 1.811 1.00 0.00 O HETATM 24 C18 UNL 1 -0.002 -1.636 -2.109 1.00 0.00 C HETATM 25 C19 UNL 1 0.901 -0.973 -3.097 1.00 0.00 C HETATM 26 O6 UNL 1 -0.864 -2.379 -2.898 1.00 0.00 O HETATM 27 C20 UNL 1 -1.562 -1.560 -3.754 1.00 0.00 C HETATM 28 C21 UNL 1 0.812 -2.619 -1.325 1.00 0.00 C HETATM 29 C22 UNL 1 1.361 -3.820 -1.889 1.00 0.00 C HETATM 30 C23 UNL 1 1.804 -3.888 -3.317 1.00 0.00 C HETATM 31 C24 UNL 1 2.535 -4.284 -1.076 1.00 0.00 C HETATM 32 O7 UNL 1 2.341 -5.305 -0.440 1.00 0.00 O HETATM 33 C25 UNL 1 3.835 -3.659 -0.979 1.00 0.00 C HETATM 34 C26 UNL 1 4.965 -4.720 -1.082 1.00 0.00 C HETATM 35 C27 UNL 1 4.154 -2.680 0.084 1.00 0.00 C HETATM 36 O8 UNL 1 4.178 -1.335 -0.393 1.00 0.00 O HETATM 37 C28 UNL 1 3.591 -2.816 1.423 1.00 0.00 C HETATM 38 C29 UNL 1 4.440 -3.727 2.321 1.00 0.00 C HETATM 39 O9 UNL 1 2.362 -3.465 1.357 1.00 0.00 O HETATM 40 C30 UNL 1 3.317 -1.537 2.189 1.00 0.00 C HETATM 41 C31 UNL 1 4.503 -0.909 2.815 1.00 0.00 C HETATM 42 C32 UNL 1 5.382 -0.050 2.010 1.00 0.00 C HETATM 43 O10 UNL 1 4.044 -0.139 3.904 1.00 0.00 O HETATM 44 O11 UNL 1 2.332 -0.766 1.668 1.00 0.00 O HETATM 45 C33 UNL 1 1.832 0.440 1.521 1.00 0.00 C HETATM 46 O12 UNL 1 1.475 1.312 2.392 1.00 0.00 O HETATM 47 C34 UNL 1 1.599 0.977 0.118 1.00 0.00 C HETATM 48 C35 UNL 1 2.536 2.189 0.041 1.00 0.00 C HETATM 49 O13 UNL 1 -1.379 4.370 -0.316 1.00 0.00 O HETATM 50 C36 UNL 1 -0.814 5.257 -1.211 1.00 0.00 C HETATM 51 C37 UNL 1 -1.691 5.494 -2.419 1.00 0.00 C HETATM 52 C38 UNL 1 -0.553 6.542 -0.436 1.00 0.00 C HETATM 53 O14 UNL 1 0.471 7.214 -1.100 1.00 0.00 O HETATM 54 H1 UNL 1 1.412 8.842 1.840 1.00 0.00 H HETATM 55 H2 UNL 1 0.165 8.798 0.573 1.00 0.00 H HETATM 56 H3 UNL 1 -0.227 8.446 2.343 1.00 0.00 H HETATM 57 H4 UNL 1 -0.862 5.847 2.923 1.00 0.00 H HETATM 58 H5 UNL 1 -2.048 5.378 1.681 1.00 0.00 H HETATM 59 H6 UNL 1 -1.715 7.111 1.870 1.00 0.00 H HETATM 60 H7 UNL 1 1.378 4.848 0.112 1.00 0.00 H HETATM 61 H8 UNL 1 0.958 4.530 1.895 1.00 0.00 H HETATM 62 H9 UNL 1 -0.794 3.158 1.262 1.00 0.00 H HETATM 63 H10 UNL 1 -0.340 1.373 0.843 1.00 0.00 H HETATM 64 H11 UNL 1 -0.197 1.147 -2.142 1.00 0.00 H HETATM 65 H12 UNL 1 -2.105 2.196 -1.822 1.00 0.00 H HETATM 66 H13 UNL 1 -2.193 1.774 -0.092 1.00 0.00 H HETATM 67 H14 UNL 1 -2.791 0.659 -1.321 1.00 0.00 H HETATM 68 H15 UNL 1 -0.369 -1.067 -0.087 1.00 0.00 H HETATM 69 H16 UNL 1 -1.797 -2.102 0.685 1.00 0.00 H HETATM 70 H17 UNL 1 -4.366 -4.122 -1.525 1.00 0.00 H HETATM 71 H18 UNL 1 -5.218 -2.501 -2.838 1.00 0.00 H HETATM 72 H19 UNL 1 -4.242 -1.223 -2.078 1.00 0.00 H HETATM 73 H20 UNL 1 -5.859 -1.784 -1.368 1.00 0.00 H HETATM 74 H21 UNL 1 -4.838 -4.376 0.639 1.00 0.00 H HETATM 75 H22 UNL 1 -6.095 -3.194 0.054 1.00 0.00 H HETATM 76 H23 UNL 1 -3.857 -2.923 2.023 1.00 0.00 H HETATM 77 H24 UNL 1 -4.459 -2.424 3.823 1.00 0.00 H HETATM 78 H25 UNL 1 -6.025 -1.635 4.142 1.00 0.00 H HETATM 79 H26 UNL 1 -4.681 -0.597 3.598 1.00 0.00 H HETATM 80 H27 UNL 1 -7.526 -2.672 1.693 1.00 0.00 H HETATM 81 H28 UNL 1 -6.972 -2.945 3.350 1.00 0.00 H HETATM 82 H29 UNL 1 -6.204 -3.899 2.067 1.00 0.00 H HETATM 83 H30 UNL 1 -4.292 -0.490 0.145 1.00 0.00 H HETATM 84 H31 UNL 1 -2.621 0.211 1.642 1.00 0.00 H HETATM 85 H32 UNL 1 1.022 -1.567 -4.042 1.00 0.00 H HETATM 86 H33 UNL 1 1.925 -0.936 -2.670 1.00 0.00 H HETATM 87 H34 UNL 1 0.658 0.010 -3.459 1.00 0.00 H HETATM 88 H35 UNL 1 -0.884 -1.007 -4.454 1.00 0.00 H HETATM 89 H36 UNL 1 -2.129 -2.267 -4.442 1.00 0.00 H HETATM 90 H37 UNL 1 -2.309 -0.899 -3.347 1.00 0.00 H HETATM 91 H38 UNL 1 1.609 -2.030 -0.837 1.00 0.00 H HETATM 92 H39 UNL 1 0.158 -2.909 -0.435 1.00 0.00 H HETATM 93 H40 UNL 1 0.527 -4.595 -1.865 1.00 0.00 H HETATM 94 H41 UNL 1 2.625 -3.245 -3.605 1.00 0.00 H HETATM 95 H42 UNL 1 0.988 -3.928 -4.063 1.00 0.00 H HETATM 96 H43 UNL 1 2.252 -4.934 -3.403 1.00 0.00 H HETATM 97 H44 UNL 1 4.011 -3.085 -1.950 1.00 0.00 H HETATM 98 H45 UNL 1 5.932 -4.248 -0.950 1.00 0.00 H HETATM 99 H46 UNL 1 4.838 -5.330 -1.970 1.00 0.00 H HETATM 100 H47 UNL 1 4.799 -5.381 -0.189 1.00 0.00 H HETATM 101 H48 UNL 1 5.293 -2.788 0.239 1.00 0.00 H HETATM 102 H49 UNL 1 4.519 -1.431 -1.339 1.00 0.00 H HETATM 103 H50 UNL 1 4.212 -3.606 3.378 1.00 0.00 H HETATM 104 H51 UNL 1 4.298 -4.791 2.061 1.00 0.00 H HETATM 105 H52 UNL 1 5.503 -3.485 2.153 1.00 0.00 H HETATM 106 H53 UNL 1 1.746 -3.209 2.074 1.00 0.00 H HETATM 107 H54 UNL 1 2.824 -2.006 3.129 1.00 0.00 H HETATM 108 H55 UNL 1 5.175 -1.671 3.321 1.00 0.00 H HETATM 109 H56 UNL 1 6.043 0.515 2.744 1.00 0.00 H HETATM 110 H57 UNL 1 6.122 -0.575 1.384 1.00 0.00 H HETATM 111 H58 UNL 1 4.861 0.777 1.468 1.00 0.00 H HETATM 112 H59 UNL 1 3.837 0.783 3.674 1.00 0.00 H HETATM 113 H60 UNL 1 1.992 0.294 -0.642 1.00 0.00 H HETATM 114 H61 UNL 1 2.198 2.810 -0.790 1.00 0.00 H HETATM 115 H62 UNL 1 3.568 1.841 -0.236 1.00 0.00 H HETATM 116 H63 UNL 1 2.636 2.701 0.995 1.00 0.00 H HETATM 117 H64 UNL 1 0.145 4.824 -1.579 1.00 0.00 H HETATM 118 H65 UNL 1 -2.080 4.483 -2.716 1.00 0.00 H HETATM 119 H66 UNL 1 -1.088 5.841 -3.261 1.00 0.00 H HETATM 120 H67 UNL 1 -2.588 6.104 -2.206 1.00 0.00 H HETATM 121 H68 UNL 1 -1.486 7.133 -0.401 1.00 0.00 H HETATM 122 H69 UNL 1 0.128 7.492 -1.983 1.00 0.00 H CONECT 1 2 54 55 56 CONECT 2 3 CONECT 3 4 5 52 CONECT 4 57 58 59 CONECT 5 6 60 61 CONECT 6 7 49 62 CONECT 7 8 CONECT 8 9 47 63 CONECT 9 10 11 64 CONECT 10 65 66 67 CONECT 11 12 24 68 CONECT 12 13 CONECT 13 14 22 69 CONECT 14 15 CONECT 15 16 17 70 CONECT 16 71 72 73 CONECT 17 18 74 75 CONECT 18 19 22 76 CONECT 19 20 21 CONECT 20 77 78 79 CONECT 21 80 81 82 CONECT 22 23 83 CONECT 23 84 CONECT 24 25 26 28 CONECT 25 85 86 87 CONECT 26 27 CONECT 27 88 89 90 CONECT 28 29 91 92 CONECT 29 30 31 93 CONECT 30 94 95 96 CONECT 31 32 32 33 CONECT 33 34 35 97 CONECT 34 98 99 100 CONECT 35 36 37 101 CONECT 36 102 CONECT 37 38 39 40 CONECT 38 103 104 105 CONECT 39 106 CONECT 40 41 44 107 CONECT 41 42 43 108 CONECT 42 109 110 111 CONECT 43 112 CONECT 44 45 CONECT 45 46 46 47 CONECT 47 48 113 CONECT 48 114 115 116 CONECT 49 50 CONECT 50 51 52 117 CONECT 51 118 119 120 CONECT 52 53 121 CONECT 53 122 END