COMPND HMDB0041300 HETATM 1 O1 UNL 1 -3.500 1.386 1.726 1.00 0.00 O HETATM 2 C1 UNL 1 -2.535 0.602 1.651 1.00 0.00 C HETATM 3 C2 UNL 1 -1.797 0.249 2.812 1.00 0.00 C HETATM 4 C3 UNL 1 -2.111 0.634 4.016 1.00 0.00 C HETATM 5 C4 UNL 1 -3.222 1.433 4.432 1.00 0.00 C HETATM 6 C5 UNL 1 -2.905 2.375 5.437 1.00 0.00 C HETATM 7 C6 UNL 1 -3.888 3.112 6.016 1.00 0.00 C HETATM 8 C7 UNL 1 -5.219 2.991 5.671 1.00 0.00 C HETATM 9 O2 UNL 1 -6.178 3.766 6.290 1.00 0.00 O HETATM 10 C8 UNL 1 -5.503 2.069 4.694 1.00 0.00 C HETATM 11 C9 UNL 1 -4.534 1.306 4.089 1.00 0.00 C HETATM 12 C10 UNL 1 -2.229 0.084 0.302 1.00 0.00 C HETATM 13 C11 UNL 1 -1.260 -0.764 0.050 1.00 0.00 C HETATM 14 O3 UNL 1 -0.416 -1.258 1.051 1.00 0.00 O HETATM 15 C12 UNL 1 -1.000 -1.264 -1.320 1.00 0.00 C HETATM 16 C13 UNL 1 0.136 -2.214 -1.532 1.00 0.00 C HETATM 17 C14 UNL 1 0.216 -2.655 -2.917 1.00 0.00 C HETATM 18 O4 UNL 1 1.066 -2.190 -3.704 1.00 0.00 O HETATM 19 O5 UNL 1 -0.666 -3.621 -3.408 1.00 0.00 O HETATM 20 C15 UNL 1 1.442 -1.570 -1.158 1.00 0.00 C HETATM 21 C16 UNL 1 2.224 -2.094 -0.266 1.00 0.00 C HETATM 22 O6 UNL 1 1.773 -3.292 0.323 1.00 0.00 O HETATM 23 C17 UNL 1 3.499 -1.507 0.119 1.00 0.00 C HETATM 24 O7 UNL 1 4.496 -2.407 -0.449 1.00 0.00 O HETATM 25 C18 UNL 1 3.826 -1.507 1.575 1.00 0.00 C HETATM 26 O8 UNL 1 3.754 -2.733 2.188 1.00 0.00 O HETATM 27 C19 UNL 1 4.619 -2.732 3.252 1.00 0.00 C HETATM 28 C20 UNL 1 4.182 -3.813 4.241 1.00 0.00 C HETATM 29 O9 UNL 1 5.035 -3.858 5.343 1.00 0.00 O HETATM 30 C21 UNL 1 4.915 -1.434 3.896 1.00 0.00 C HETATM 31 O10 UNL 1 6.254 -1.033 3.675 1.00 0.00 O HETATM 32 C22 UNL 1 3.995 -0.300 3.644 1.00 0.00 C HETATM 33 O11 UNL 1 4.742 0.842 3.366 1.00 0.00 O HETATM 34 C23 UNL 1 3.099 -0.530 2.430 1.00 0.00 C HETATM 35 O12 UNL 1 1.940 -1.140 2.970 1.00 0.00 O HETATM 36 C24 UNL 1 3.768 -0.230 -0.489 1.00 0.00 C HETATM 37 O13 UNL 1 4.942 0.459 -0.084 1.00 0.00 O HETATM 38 C25 UNL 1 3.016 0.360 -1.394 1.00 0.00 C HETATM 39 C26 UNL 1 3.418 1.667 -1.932 1.00 0.00 C HETATM 40 O14 UNL 1 4.508 2.097 -1.429 1.00 0.00 O HETATM 41 C27 UNL 1 2.675 2.386 -2.911 1.00 0.00 C HETATM 42 C28 UNL 1 3.007 3.509 -3.484 1.00 0.00 C HETATM 43 C29 UNL 1 4.185 4.279 -3.301 1.00 0.00 C HETATM 44 C30 UNL 1 5.444 3.825 -3.121 1.00 0.00 C HETATM 45 C31 UNL 1 6.492 4.695 -2.832 1.00 0.00 C HETATM 46 C32 UNL 1 6.304 6.050 -2.718 1.00 0.00 C HETATM 47 O15 UNL 1 7.389 6.897 -2.424 1.00 0.00 O HETATM 48 C33 UNL 1 5.033 6.542 -2.900 1.00 0.00 C HETATM 49 C34 UNL 1 4.005 5.690 -3.182 1.00 0.00 C HETATM 50 C35 UNL 1 1.777 -0.279 -1.805 1.00 0.00 C HETATM 51 O16 UNL 1 0.974 0.181 -2.664 1.00 0.00 O HETATM 52 C36 UNL 1 -1.747 -0.874 -2.311 1.00 0.00 C HETATM 53 O17 UNL 1 -1.551 -1.302 -3.632 1.00 0.00 O HETATM 54 C37 UNL 1 -2.909 0.073 -2.170 1.00 0.00 C HETATM 55 O18 UNL 1 -2.650 1.115 -3.077 1.00 0.00 O HETATM 56 C38 UNL 1 -4.130 -0.642 -2.712 1.00 0.00 C HETATM 57 O19 UNL 1 -4.532 -1.681 -1.879 1.00 0.00 O HETATM 58 C39 UNL 1 -5.145 -2.664 -2.649 1.00 0.00 C HETATM 59 C40 UNL 1 -5.972 -3.604 -1.796 1.00 0.00 C HETATM 60 O20 UNL 1 -6.551 -4.549 -2.640 1.00 0.00 O HETATM 61 C41 UNL 1 -5.954 -2.047 -3.747 1.00 0.00 C HETATM 62 O21 UNL 1 -7.012 -2.896 -4.080 1.00 0.00 O HETATM 63 C42 UNL 1 -6.444 -0.665 -3.406 1.00 0.00 C HETATM 64 O22 UNL 1 -7.266 -0.662 -2.286 1.00 0.00 O HETATM 65 C43 UNL 1 -5.222 0.226 -3.204 1.00 0.00 C HETATM 66 O23 UNL 1 -5.514 1.347 -2.478 1.00 0.00 O HETATM 67 C44 UNL 1 -3.032 0.610 -0.840 1.00 0.00 C HETATM 68 O24 UNL 1 -3.828 1.566 -0.550 1.00 0.00 O HETATM 69 H1 UNL 1 -0.867 -0.386 2.752 1.00 0.00 H HETATM 70 H2 UNL 1 -1.396 0.270 4.819 1.00 0.00 H HETATM 71 H3 UNL 1 -1.859 2.516 5.756 1.00 0.00 H HETATM 72 H4 UNL 1 -3.587 3.825 6.785 1.00 0.00 H HETATM 73 H5 UNL 1 -5.902 4.420 6.995 1.00 0.00 H HETATM 74 H6 UNL 1 -6.556 1.983 4.430 1.00 0.00 H HETATM 75 H7 UNL 1 -4.885 0.548 3.378 1.00 0.00 H HETATM 76 H8 UNL 1 -0.531 -2.236 1.317 1.00 0.00 H HETATM 77 H9 UNL 1 0.012 -3.084 -0.837 1.00 0.00 H HETATM 78 H10 UNL 1 -0.795 -4.515 -2.981 1.00 0.00 H HETATM 79 H11 UNL 1 1.665 -3.311 1.322 1.00 0.00 H HETATM 80 H12 UNL 1 4.204 -2.573 -1.394 1.00 0.00 H HETATM 81 H13 UNL 1 4.925 -1.208 1.627 1.00 0.00 H HETATM 82 H14 UNL 1 5.598 -3.131 2.843 1.00 0.00 H HETATM 83 H15 UNL 1 3.126 -3.634 4.540 1.00 0.00 H HETATM 84 H16 UNL 1 4.214 -4.793 3.732 1.00 0.00 H HETATM 85 H17 UNL 1 5.947 -3.542 5.123 1.00 0.00 H HETATM 86 H18 UNL 1 4.893 -1.621 5.015 1.00 0.00 H HETATM 87 H19 UNL 1 6.799 -1.857 3.498 1.00 0.00 H HETATM 88 H20 UNL 1 3.363 -0.052 4.538 1.00 0.00 H HETATM 89 H21 UNL 1 5.514 0.967 3.939 1.00 0.00 H HETATM 90 H22 UNL 1 2.766 0.392 1.947 1.00 0.00 H HETATM 91 H23 UNL 1 2.115 -1.554 3.850 1.00 0.00 H HETATM 92 H24 UNL 1 5.854 0.087 -0.278 1.00 0.00 H HETATM 93 H25 UNL 1 1.699 1.937 -3.211 1.00 0.00 H HETATM 94 H26 UNL 1 2.245 3.894 -4.212 1.00 0.00 H HETATM 95 H27 UNL 1 5.701 2.761 -3.280 1.00 0.00 H HETATM 96 H28 UNL 1 7.480 4.263 -2.696 1.00 0.00 H HETATM 97 H29 UNL 1 7.885 7.252 -3.256 1.00 0.00 H HETATM 98 H30 UNL 1 4.887 7.608 -2.812 1.00 0.00 H HETATM 99 H31 UNL 1 3.016 6.078 -3.323 1.00 0.00 H HETATM 100 H32 UNL 1 -1.210 -0.694 -4.369 1.00 0.00 H HETATM 101 H33 UNL 1 -3.208 1.923 -2.842 1.00 0.00 H HETATM 102 H34 UNL 1 -3.728 -1.172 -3.643 1.00 0.00 H HETATM 103 H35 UNL 1 -4.313 -3.299 -3.066 1.00 0.00 H HETATM 104 H36 UNL 1 -6.733 -3.063 -1.192 1.00 0.00 H HETATM 105 H37 UNL 1 -5.265 -4.167 -1.153 1.00 0.00 H HETATM 106 H38 UNL 1 -7.302 -5.025 -2.231 1.00 0.00 H HETATM 107 H39 UNL 1 -5.313 -1.955 -4.656 1.00 0.00 H HETATM 108 H40 UNL 1 -6.933 -3.249 -5.001 1.00 0.00 H HETATM 109 H41 UNL 1 -7.037 -0.284 -4.243 1.00 0.00 H HETATM 110 H42 UNL 1 -6.757 -0.607 -1.442 1.00 0.00 H HETATM 111 H43 UNL 1 -4.970 0.590 -4.249 1.00 0.00 H HETATM 112 H44 UNL 1 -6.485 1.286 -2.216 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 12 CONECT 3 4 4 69 CONECT 4 5 70 CONECT 5 6 6 11 CONECT 6 7 71 CONECT 7 8 8 72 CONECT 8 9 10 CONECT 9 73 CONECT 10 11 11 74 CONECT 11 75 CONECT 12 13 13 67 CONECT 13 14 15 CONECT 14 76 CONECT 15 16 52 52 CONECT 16 17 20 77 CONECT 17 18 18 19 CONECT 19 78 CONECT 20 21 21 50 CONECT 21 22 23 CONECT 22 79 CONECT 23 24 25 36 CONECT 24 80 CONECT 25 26 34 81 CONECT 26 27 CONECT 27 28 30 82 CONECT 28 29 83 84 CONECT 29 85 CONECT 30 31 32 86 CONECT 31 87 CONECT 32 33 34 88 CONECT 33 89 CONECT 34 35 90 CONECT 35 91 CONECT 36 37 38 38 CONECT 37 92 CONECT 38 39 50 CONECT 39 40 40 41 CONECT 41 42 42 93 CONECT 42 43 94 CONECT 43 44 44 49 CONECT 44 45 95 CONECT 45 46 46 96 CONECT 46 47 48 CONECT 47 97 CONECT 48 49 49 98 CONECT 49 99 CONECT 50 51 51 CONECT 52 53 54 CONECT 53 100 CONECT 54 55 56 67 CONECT 55 101 CONECT 56 57 65 102 CONECT 57 58 CONECT 58 59 61 103 CONECT 59 60 104 105 CONECT 60 106 CONECT 61 62 63 107 CONECT 62 108 CONECT 63 64 65 109 CONECT 64 110 CONECT 65 66 111 CONECT 66 112 CONECT 67 68 68 END