COMPND HMDB0039262 HETATM 1 O1 UNL 1 4.495 -6.178 4.988 1.00 0.00 O HETATM 2 C1 UNL 1 3.863 -5.663 4.032 1.00 0.00 C HETATM 3 O2 UNL 1 2.940 -6.424 3.361 1.00 0.00 O HETATM 4 C2 UNL 1 4.147 -4.262 3.676 1.00 0.00 C HETATM 5 C3 UNL 1 5.121 -3.575 4.386 1.00 0.00 C HETATM 6 C4 UNL 1 5.398 -2.276 4.058 1.00 0.00 C HETATM 7 O3 UNL 1 6.367 -1.561 4.751 1.00 0.00 O HETATM 8 C5 UNL 1 4.707 -1.637 3.016 1.00 0.00 C HETATM 9 O4 UNL 1 5.066 -0.355 2.770 1.00 0.00 O HETATM 10 C6 UNL 1 3.734 -2.305 2.304 1.00 0.00 C HETATM 11 O5 UNL 1 2.995 -1.730 1.247 1.00 0.00 O HETATM 12 C7 UNL 1 3.735 -1.149 0.217 1.00 0.00 C HETATM 13 C8 UNL 1 4.587 -1.994 -0.457 1.00 0.00 C HETATM 14 O6 UNL 1 4.686 -3.343 -0.138 1.00 0.00 O HETATM 15 C9 UNL 1 5.352 -1.516 -1.456 1.00 0.00 C HETATM 16 O7 UNL 1 6.240 -2.340 -2.181 1.00 0.00 O HETATM 17 C10 UNL 1 5.253 -0.164 -1.773 1.00 0.00 C HETATM 18 O8 UNL 1 6.098 0.208 -2.832 1.00 0.00 O HETATM 19 C11 UNL 1 4.397 0.746 -1.113 1.00 0.00 C HETATM 20 C12 UNL 1 3.619 0.232 -0.102 1.00 0.00 C HETATM 21 C13 UNL 1 2.533 0.896 0.681 1.00 0.00 C HETATM 22 O9 UNL 1 2.611 0.751 1.958 1.00 0.00 O HETATM 23 O10 UNL 1 1.519 1.603 0.179 1.00 0.00 O HETATM 24 C14 UNL 1 0.204 1.767 -0.049 1.00 0.00 C HETATM 25 C15 UNL 1 -0.219 3.238 0.117 1.00 0.00 C HETATM 26 C16 UNL 1 0.613 3.931 -0.972 1.00 0.00 C HETATM 27 O11 UNL 1 1.237 2.918 -1.705 1.00 0.00 O HETATM 28 C17 UNL 1 2.383 2.962 -2.469 1.00 0.00 C HETATM 29 O12 UNL 1 2.162 2.916 -3.758 1.00 0.00 O HETATM 30 C18 UNL 1 3.791 3.050 -2.154 1.00 0.00 C HETATM 31 C19 UNL 1 4.354 4.313 -2.545 1.00 0.00 C HETATM 32 C20 UNL 1 5.651 4.636 -2.363 1.00 0.00 C HETATM 33 O13 UNL 1 6.105 5.892 -2.774 1.00 0.00 O HETATM 34 C21 UNL 1 6.502 3.745 -1.785 1.00 0.00 C HETATM 35 O14 UNL 1 7.846 4.089 -1.599 1.00 0.00 O HETATM 36 C22 UNL 1 5.986 2.548 -1.415 1.00 0.00 C HETATM 37 O15 UNL 1 6.941 1.679 -0.826 1.00 0.00 O HETATM 38 C23 UNL 1 4.634 2.121 -1.565 1.00 0.00 C HETATM 39 O16 UNL 1 -1.541 3.447 0.038 1.00 0.00 O HETATM 40 C24 UNL 1 -2.272 2.505 -0.685 1.00 0.00 C HETATM 41 O17 UNL 1 -3.638 2.932 -0.536 1.00 0.00 O HETATM 42 C25 UNL 1 -4.406 3.388 -1.576 1.00 0.00 C HETATM 43 O18 UNL 1 -3.833 3.425 -2.721 1.00 0.00 O HETATM 44 C26 UNL 1 -5.794 3.814 -1.438 1.00 0.00 C HETATM 45 C27 UNL 1 -6.487 3.743 -0.250 1.00 0.00 C HETATM 46 C28 UNL 1 -7.797 4.168 -0.133 1.00 0.00 C HETATM 47 O19 UNL 1 -8.474 4.080 1.092 1.00 0.00 O HETATM 48 C29 UNL 1 -8.476 4.689 -1.212 1.00 0.00 C HETATM 49 O20 UNL 1 -9.798 5.114 -1.074 1.00 0.00 O HETATM 50 C30 UNL 1 -7.789 4.765 -2.413 1.00 0.00 C HETATM 51 O21 UNL 1 -8.452 5.284 -3.505 1.00 0.00 O HETATM 52 C31 UNL 1 -6.481 4.333 -2.501 1.00 0.00 C HETATM 53 C32 UNL 1 -2.159 1.132 -0.109 1.00 0.00 C HETATM 54 O22 UNL 1 -2.541 0.177 -1.093 1.00 0.00 O HETATM 55 C33 UNL 1 -3.738 -0.568 -0.957 1.00 0.00 C HETATM 56 O23 UNL 1 -4.567 -0.535 -1.896 1.00 0.00 O HETATM 57 C34 UNL 1 -4.092 -1.379 0.208 1.00 0.00 C HETATM 58 C35 UNL 1 -5.220 -0.917 0.912 1.00 0.00 C HETATM 59 C36 UNL 1 -5.639 -1.453 2.103 1.00 0.00 C HETATM 60 O24 UNL 1 -6.779 -0.929 2.733 1.00 0.00 O HETATM 61 C37 UNL 1 -4.938 -2.480 2.642 1.00 0.00 C HETATM 62 O25 UNL 1 -5.271 -3.088 3.839 1.00 0.00 O HETATM 63 C38 UNL 1 -3.796 -2.968 1.949 1.00 0.00 C HETATM 64 O26 UNL 1 -3.097 -4.008 2.550 1.00 0.00 O HETATM 65 C39 UNL 1 -3.378 -2.437 0.744 1.00 0.00 C HETATM 66 C40 UNL 1 -2.357 -3.240 0.018 1.00 0.00 C HETATM 67 C41 UNL 1 -1.205 -2.821 -0.580 1.00 0.00 C HETATM 68 C42 UNL 1 -0.386 -3.767 -1.245 1.00 0.00 C HETATM 69 C43 UNL 1 -0.707 -5.090 -1.312 1.00 0.00 C HETATM 70 O27 UNL 1 0.126 -6.007 -1.980 1.00 0.00 O HETATM 71 C44 UNL 1 -1.881 -5.516 -0.708 1.00 0.00 C HETATM 72 O28 UNL 1 -2.197 -6.856 -0.785 1.00 0.00 O HETATM 73 C45 UNL 1 -2.696 -4.634 -0.058 1.00 0.00 C HETATM 74 O29 UNL 1 -3.870 -5.092 0.532 1.00 0.00 O HETATM 75 C46 UNL 1 -0.653 -1.473 -0.710 1.00 0.00 C HETATM 76 O30 UNL 1 -0.247 -1.249 -1.970 1.00 0.00 O HETATM 77 O31 UNL 1 -0.489 -0.481 0.151 1.00 0.00 O HETATM 78 C47 UNL 1 -0.823 0.799 0.490 1.00 0.00 C HETATM 79 C48 UNL 1 3.472 -3.629 2.656 1.00 0.00 C HETATM 80 H1 UNL 1 3.187 -7.030 2.587 1.00 0.00 H HETATM 81 H2 UNL 1 5.650 -4.082 5.197 1.00 0.00 H HETATM 82 H3 UNL 1 6.882 -1.986 5.502 1.00 0.00 H HETATM 83 H4 UNL 1 5.764 0.125 3.270 1.00 0.00 H HETATM 84 H5 UNL 1 5.312 -3.936 -0.637 1.00 0.00 H HETATM 85 H6 UNL 1 6.816 -2.017 -2.920 1.00 0.00 H HETATM 86 H7 UNL 1 6.048 1.122 -3.207 1.00 0.00 H HETATM 87 H8 UNL 1 0.013 1.607 -1.172 1.00 0.00 H HETATM 88 H9 UNL 1 0.123 3.594 1.137 1.00 0.00 H HETATM 89 H10 UNL 1 -0.137 4.450 -1.592 1.00 0.00 H HETATM 90 H11 UNL 1 1.290 4.689 -0.552 1.00 0.00 H HETATM 91 H12 UNL 1 3.748 5.053 -3.054 1.00 0.00 H HETATM 92 H13 UNL 1 5.516 6.574 -3.206 1.00 0.00 H HETATM 93 H14 UNL 1 8.163 4.984 -1.890 1.00 0.00 H HETATM 94 H15 UNL 1 7.888 1.908 -0.691 1.00 0.00 H HETATM 95 H16 UNL 1 -2.067 2.578 -1.769 1.00 0.00 H HETATM 96 H17 UNL 1 -6.005 3.348 0.629 1.00 0.00 H HETATM 97 H18 UNL 1 -8.029 3.703 1.925 1.00 0.00 H HETATM 98 H19 UNL 1 -10.290 5.061 -0.203 1.00 0.00 H HETATM 99 H20 UNL 1 -7.939 5.342 -4.387 1.00 0.00 H HETATM 100 H21 UNL 1 -5.953 4.406 -3.460 1.00 0.00 H HETATM 101 H22 UNL 1 -2.918 1.068 0.741 1.00 0.00 H HETATM 102 H23 UNL 1 -5.848 -0.103 0.501 1.00 0.00 H HETATM 103 H24 UNL 1 -7.154 -1.255 3.594 1.00 0.00 H HETATM 104 H25 UNL 1 -6.077 -2.756 4.345 1.00 0.00 H HETATM 105 H26 UNL 1 -2.267 -4.456 2.320 1.00 0.00 H HETATM 106 H27 UNL 1 0.548 -3.460 -1.747 1.00 0.00 H HETATM 107 H28 UNL 1 -0.164 -6.973 -1.999 1.00 0.00 H HETATM 108 H29 UNL 1 -3.011 -7.226 -0.370 1.00 0.00 H HETATM 109 H30 UNL 1 -4.230 -6.006 0.455 1.00 0.00 H HETATM 110 H31 UNL 1 -0.867 0.892 1.622 1.00 0.00 H HETATM 111 H32 UNL 1 2.719 -4.163 2.112 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 4 CONECT 3 80 CONECT 4 5 5 79 CONECT 5 6 81 CONECT 6 7 8 8 CONECT 7 82 CONECT 8 9 10 CONECT 9 83 CONECT 10 11 79 79 CONECT 11 12 CONECT 12 13 13 20 CONECT 13 14 15 CONECT 14 84 CONECT 15 16 17 17 CONECT 16 85 CONECT 17 18 19 CONECT 18 86 CONECT 19 20 20 38 CONECT 20 21 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 78 87 CONECT 25 26 39 88 CONECT 26 27 89 90 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 31 38 CONECT 31 32 91 CONECT 32 33 34 34 CONECT 33 92 CONECT 34 35 36 CONECT 35 93 CONECT 36 37 38 38 CONECT 37 94 CONECT 39 40 CONECT 40 41 53 95 CONECT 41 42 CONECT 42 43 43 44 CONECT 44 45 45 52 CONECT 45 46 96 CONECT 46 47 48 48 CONECT 47 97 CONECT 48 49 50 CONECT 49 98 CONECT 50 51 52 52 CONECT 51 99 CONECT 52 100 CONECT 53 54 78 101 CONECT 54 55 CONECT 55 56 56 57 CONECT 57 58 58 65 CONECT 58 59 102 CONECT 59 60 61 61 CONECT 60 103 CONECT 61 62 63 CONECT 62 104 CONECT 63 64 65 65 CONECT 64 105 CONECT 65 66 CONECT 66 67 67 73 CONECT 67 68 75 CONECT 68 69 69 106 CONECT 69 70 71 CONECT 70 107 CONECT 71 72 73 73 CONECT 72 108 CONECT 73 74 CONECT 74 109 CONECT 75 76 76 77 CONECT 77 78 CONECT 78 110 CONECT 79 111 END