COMPND HMDB0030112 HETATM 1 C1 UNL 1 -5.232 -5.350 -0.353 1.00 0.00 C HETATM 2 C2 UNL 1 -5.872 -4.035 -0.612 1.00 0.00 C HETATM 3 C3 UNL 1 -7.349 -3.964 -0.467 1.00 0.00 C HETATM 4 C4 UNL 1 -5.178 -2.955 -0.959 1.00 0.00 C HETATM 5 C5 UNL 1 -3.688 -2.961 -1.112 1.00 0.00 C HETATM 6 C6 UNL 1 -3.042 -1.930 -0.255 1.00 0.00 C HETATM 7 C7 UNL 1 -2.985 -2.084 1.117 1.00 0.00 C HETATM 8 O1 UNL 1 -3.535 -3.216 1.652 1.00 0.00 O HETATM 9 C8 UNL 1 -2.397 -1.123 1.888 1.00 0.00 C HETATM 10 C9 UNL 1 -1.852 0.016 1.311 1.00 0.00 C HETATM 11 C10 UNL 1 -1.893 0.200 -0.038 1.00 0.00 C HETATM 12 C11 UNL 1 -1.332 1.373 -0.650 1.00 0.00 C HETATM 13 O2 UNL 1 -1.398 1.398 -1.960 1.00 0.00 O HETATM 14 C12 UNL 1 -0.705 2.551 -0.097 1.00 0.00 C HETATM 15 C13 UNL 1 0.674 2.708 0.119 1.00 0.00 C HETATM 16 C14 UNL 1 1.834 1.923 -0.313 1.00 0.00 C HETATM 17 C15 UNL 1 2.976 2.683 -0.639 1.00 0.00 C HETATM 18 O3 UNL 1 2.905 4.086 -0.774 1.00 0.00 O HETATM 19 C16 UNL 1 4.166 2.050 -0.828 1.00 0.00 C HETATM 20 C17 UNL 1 4.301 0.684 -0.714 1.00 0.00 C HETATM 21 C18 UNL 1 3.216 -0.109 -0.399 1.00 0.00 C HETATM 22 C19 UNL 1 3.354 -1.544 -0.191 1.00 0.00 C HETATM 23 O4 UNL 1 2.415 -2.306 0.125 1.00 0.00 O HETATM 24 C20 UNL 1 4.698 -2.159 -0.345 1.00 0.00 C HETATM 25 C21 UNL 1 4.893 -3.432 -0.113 1.00 0.00 C HETATM 26 C22 UNL 1 6.104 -4.199 -0.200 1.00 0.00 C HETATM 27 C23 UNL 1 6.016 -5.558 0.127 1.00 0.00 C HETATM 28 C24 UNL 1 7.112 -6.380 0.117 1.00 0.00 C HETATM 29 C25 UNL 1 8.363 -5.896 -0.221 1.00 0.00 C HETATM 30 O5 UNL 1 9.481 -6.730 -0.232 1.00 0.00 O HETATM 31 C26 UNL 1 8.459 -4.573 -0.541 1.00 0.00 C HETATM 32 C27 UNL 1 7.355 -3.749 -0.531 1.00 0.00 C HETATM 33 O6 UNL 1 7.500 -2.428 -0.864 1.00 0.00 O HETATM 34 C28 UNL 1 2.000 0.536 -0.208 1.00 0.00 C HETATM 35 O7 UNL 1 0.925 -0.226 0.095 1.00 0.00 O HETATM 36 C29 UNL 1 1.120 4.132 0.432 1.00 0.00 C HETATM 37 C30 UNL 1 0.541 5.131 -0.140 1.00 0.00 C HETATM 38 C31 UNL 1 1.052 6.510 0.227 1.00 0.00 C HETATM 39 C32 UNL 1 -0.547 4.888 -1.071 1.00 0.00 C HETATM 40 C33 UNL 1 -1.426 3.726 -0.827 1.00 0.00 C HETATM 41 C34 UNL 1 -2.582 4.128 0.023 1.00 0.00 C HETATM 42 C35 UNL 1 -2.439 5.241 0.859 1.00 0.00 C HETATM 43 C36 UNL 1 -3.424 5.662 1.723 1.00 0.00 C HETATM 44 C37 UNL 1 -4.601 4.942 1.752 1.00 0.00 C HETATM 45 O8 UNL 1 -5.635 5.313 2.607 1.00 0.00 O HETATM 46 C38 UNL 1 -4.766 3.845 0.936 1.00 0.00 C HETATM 47 C39 UNL 1 -3.770 3.438 0.077 1.00 0.00 C HETATM 48 O9 UNL 1 -3.970 2.330 -0.742 1.00 0.00 O HETATM 49 C40 UNL 1 -2.501 -0.803 -0.823 1.00 0.00 C HETATM 50 O10 UNL 1 -2.508 -0.556 -2.169 1.00 0.00 O HETATM 51 H1 UNL 1 -5.980 -6.186 -0.543 1.00 0.00 H HETATM 52 H2 UNL 1 -5.032 -5.426 0.732 1.00 0.00 H HETATM 53 H3 UNL 1 -4.386 -5.581 -0.999 1.00 0.00 H HETATM 54 H4 UNL 1 -7.680 -2.957 -0.092 1.00 0.00 H HETATM 55 H5 UNL 1 -7.871 -4.209 -1.417 1.00 0.00 H HETATM 56 H6 UNL 1 -7.641 -4.703 0.332 1.00 0.00 H HETATM 57 H7 UNL 1 -5.679 -2.022 -1.146 1.00 0.00 H HETATM 58 H8 UNL 1 -3.496 -2.712 -2.162 1.00 0.00 H HETATM 59 H9 UNL 1 -3.226 -3.922 -0.846 1.00 0.00 H HETATM 60 H10 UNL 1 -3.567 -3.480 2.616 1.00 0.00 H HETATM 61 H11 UNL 1 -2.361 -1.275 2.952 1.00 0.00 H HETATM 62 H12 UNL 1 -1.405 0.728 1.988 1.00 0.00 H HETATM 63 H13 UNL 1 -1.249 2.600 0.976 1.00 0.00 H HETATM 64 H14 UNL 1 0.746 2.338 1.324 1.00 0.00 H HETATM 65 H15 UNL 1 3.705 4.627 -1.011 1.00 0.00 H HETATM 66 H16 UNL 1 5.036 2.667 -1.068 1.00 0.00 H HETATM 67 H17 UNL 1 5.256 0.221 -0.880 1.00 0.00 H HETATM 68 H18 UNL 1 5.549 -1.587 -0.654 1.00 0.00 H HETATM 69 H19 UNL 1 3.967 -3.967 0.195 1.00 0.00 H HETATM 70 H20 UNL 1 5.069 -5.992 0.402 1.00 0.00 H HETATM 71 H21 UNL 1 7.032 -7.436 0.374 1.00 0.00 H HETATM 72 H22 UNL 1 10.045 -6.845 0.631 1.00 0.00 H HETATM 73 H23 UNL 1 9.413 -4.117 -0.818 1.00 0.00 H HETATM 74 H24 UNL 1 8.407 -2.063 -1.113 1.00 0.00 H HETATM 75 H25 UNL 1 0.661 -1.118 0.236 1.00 0.00 H HETATM 76 H26 UNL 1 1.916 4.243 1.160 1.00 0.00 H HETATM 77 H27 UNL 1 0.772 7.264 -0.558 1.00 0.00 H HETATM 78 H28 UNL 1 0.655 6.769 1.232 1.00 0.00 H HETATM 79 H29 UNL 1 2.156 6.536 0.257 1.00 0.00 H HETATM 80 H30 UNL 1 -0.137 4.854 -2.132 1.00 0.00 H HETATM 81 H31 UNL 1 -1.155 5.845 -1.111 1.00 0.00 H HETATM 82 H32 UNL 1 -1.846 3.378 -1.790 1.00 0.00 H HETATM 83 H33 UNL 1 -1.538 5.832 0.870 1.00 0.00 H HETATM 84 H34 UNL 1 -3.265 6.519 2.348 1.00 0.00 H HETATM 85 H35 UNL 1 -6.330 5.957 2.267 1.00 0.00 H HETATM 86 H36 UNL 1 -5.688 3.253 0.934 1.00 0.00 H HETATM 87 H37 UNL 1 -4.832 1.805 -0.720 1.00 0.00 H HETATM 88 H38 UNL 1 -2.857 -1.064 -2.926 1.00 0.00 H CONECT 1 2 51 52 53 CONECT 2 3 4 4 CONECT 3 54 55 56 CONECT 4 5 57 CONECT 5 6 58 59 CONECT 6 7 7 49 CONECT 7 8 9 CONECT 8 60 CONECT 9 10 10 61 CONECT 10 11 62 CONECT 11 12 49 49 CONECT 12 13 13 14 CONECT 14 15 40 63 CONECT 15 16 36 64 CONECT 16 17 17 34 CONECT 17 18 19 CONECT 18 65 CONECT 19 20 20 66 CONECT 20 21 67 CONECT 21 22 34 34 CONECT 22 23 23 24 CONECT 24 25 25 68 CONECT 25 26 69 CONECT 26 27 27 32 CONECT 27 28 70 CONECT 28 29 29 71 CONECT 29 30 31 CONECT 30 72 CONECT 31 32 32 73 CONECT 32 33 CONECT 33 74 CONECT 34 35 CONECT 35 75 CONECT 36 37 37 76 CONECT 37 38 39 CONECT 38 77 78 79 CONECT 39 40 80 81 CONECT 40 41 82 CONECT 41 42 42 47 CONECT 42 43 83 CONECT 43 44 44 84 CONECT 44 45 46 CONECT 45 85 CONECT 46 47 47 86 CONECT 47 48 CONECT 48 87 CONECT 49 50 CONECT 50 88 END