COMPND HMDB0014365 HETATM 1 C1 UNL 1 5.712 -1.676 1.505 1.00 0.00 C HETATM 2 C2 UNL 1 4.731 -2.808 1.646 1.00 0.00 C HETATM 3 C3 UNL 1 5.132 -4.046 2.133 1.00 0.00 C HETATM 4 O1 UNL 1 6.460 -4.241 2.477 1.00 0.00 O HETATM 5 C4 UNL 1 4.209 -5.065 2.270 1.00 0.00 C HETATM 6 C5 UNL 1 2.912 -4.797 1.911 1.00 0.00 C HETATM 7 C6 UNL 1 2.502 -3.564 1.423 1.00 0.00 C HETATM 8 C7 UNL 1 3.438 -2.532 1.284 1.00 0.00 C HETATM 9 C8 UNL 1 3.022 -1.246 0.747 1.00 0.00 C HETATM 10 O2 UNL 1 3.023 -0.235 1.483 1.00 0.00 O HETATM 11 N1 UNL 1 2.601 -1.116 -0.612 1.00 0.00 N HETATM 12 C9 UNL 1 2.174 0.184 -1.132 1.00 0.00 C HETATM 13 C10 UNL 1 3.279 0.577 -2.150 1.00 0.00 C HETATM 14 S1 UNL 1 2.874 2.188 -2.813 1.00 0.00 S HETATM 15 C11 UNL 1 3.119 3.424 -1.568 1.00 0.00 C HETATM 16 C12 UNL 1 4.390 3.988 -1.479 1.00 0.00 C HETATM 17 C13 UNL 1 4.597 4.945 -0.522 1.00 0.00 C HETATM 18 C14 UNL 1 3.580 5.343 0.330 1.00 0.00 C HETATM 19 C15 UNL 1 2.342 4.786 0.233 1.00 0.00 C HETATM 20 C16 UNL 1 2.119 3.808 -0.738 1.00 0.00 C HETATM 21 C17 UNL 1 0.923 0.094 -1.926 1.00 0.00 C HETATM 22 O3 UNL 1 0.578 1.350 -2.446 1.00 0.00 O HETATM 23 C18 UNL 1 -0.238 -0.637 -1.414 1.00 0.00 C HETATM 24 N2 UNL 1 -1.018 0.088 -0.432 1.00 0.00 N HETATM 25 C19 UNL 1 -0.418 0.307 0.817 1.00 0.00 C HETATM 26 C20 UNL 1 -1.194 0.181 2.067 1.00 0.00 C HETATM 27 C21 UNL 1 -1.218 1.556 2.748 1.00 0.00 C HETATM 28 C22 UNL 1 -1.650 1.229 4.185 1.00 0.00 C HETATM 29 C23 UNL 1 -3.077 0.814 4.104 1.00 0.00 C HETATM 30 C24 UNL 1 -3.404 -0.282 3.168 1.00 0.00 C HETATM 31 C25 UNL 1 -2.560 -0.396 1.947 1.00 0.00 C HETATM 32 C26 UNL 1 -3.165 0.245 0.719 1.00 0.00 C HETATM 33 C27 UNL 1 -2.381 -0.367 -0.451 1.00 0.00 C HETATM 34 C28 UNL 1 -3.087 -0.072 -1.727 1.00 0.00 C HETATM 35 O4 UNL 1 -2.637 0.725 -2.561 1.00 0.00 O HETATM 36 N3 UNL 1 -4.312 -0.742 -1.970 1.00 0.00 N HETATM 37 C29 UNL 1 -5.030 -0.474 -3.189 1.00 0.00 C HETATM 38 C30 UNL 1 -6.240 -1.392 -3.222 1.00 0.00 C HETATM 39 C31 UNL 1 -5.581 0.950 -3.136 1.00 0.00 C HETATM 40 C32 UNL 1 -4.121 -0.594 -4.350 1.00 0.00 C HETATM 41 H1 UNL 1 6.726 -2.084 1.657 1.00 0.00 H HETATM 42 H2 UNL 1 5.683 -1.248 0.482 1.00 0.00 H HETATM 43 H3 UNL 1 5.531 -0.915 2.296 1.00 0.00 H HETATM 44 H4 UNL 1 6.799 -5.102 2.832 1.00 0.00 H HETATM 45 H5 UNL 1 4.491 -6.043 2.648 1.00 0.00 H HETATM 46 H6 UNL 1 2.148 -5.572 2.000 1.00 0.00 H HETATM 47 H7 UNL 1 1.480 -3.354 1.137 1.00 0.00 H HETATM 48 H8 UNL 1 2.616 -1.971 -1.201 1.00 0.00 H HETATM 49 H9 UNL 1 2.183 0.947 -0.357 1.00 0.00 H HETATM 50 H10 UNL 1 3.217 -0.201 -2.922 1.00 0.00 H HETATM 51 H11 UNL 1 4.252 0.538 -1.628 1.00 0.00 H HETATM 52 H12 UNL 1 5.180 3.652 -2.164 1.00 0.00 H HETATM 53 H13 UNL 1 5.570 5.396 -0.428 1.00 0.00 H HETATM 54 H14 UNL 1 3.780 6.110 1.081 1.00 0.00 H HETATM 55 H15 UNL 1 1.543 5.095 0.895 1.00 0.00 H HETATM 56 H16 UNL 1 1.104 3.389 -0.777 1.00 0.00 H HETATM 57 H17 UNL 1 1.272 -0.480 -2.903 1.00 0.00 H HETATM 58 H18 UNL 1 -0.176 1.753 -1.946 1.00 0.00 H HETATM 59 H19 UNL 1 -0.943 -0.835 -2.267 1.00 0.00 H HETATM 60 H20 UNL 1 0.000 -1.644 -0.994 1.00 0.00 H HETATM 61 H21 UNL 1 0.411 -0.464 0.899 1.00 0.00 H HETATM 62 H22 UNL 1 0.145 1.286 0.783 1.00 0.00 H HETATM 63 H23 UNL 1 -0.650 -0.471 2.822 1.00 0.00 H HETATM 64 H24 UNL 1 -2.015 2.184 2.324 1.00 0.00 H HETATM 65 H25 UNL 1 -0.212 2.002 2.713 1.00 0.00 H HETATM 66 H26 UNL 1 -1.549 2.086 4.852 1.00 0.00 H HETATM 67 H27 UNL 1 -1.042 0.349 4.532 1.00 0.00 H HETATM 68 H28 UNL 1 -3.402 0.530 5.149 1.00 0.00 H HETATM 69 H29 UNL 1 -3.687 1.718 3.860 1.00 0.00 H HETATM 70 H30 UNL 1 -4.460 -0.168 2.846 1.00 0.00 H HETATM 71 H31 UNL 1 -3.390 -1.238 3.755 1.00 0.00 H HETATM 72 H32 UNL 1 -2.459 -1.477 1.719 1.00 0.00 H HETATM 73 H33 UNL 1 -4.245 0.023 0.610 1.00 0.00 H HETATM 74 H34 UNL 1 -2.935 1.323 0.730 1.00 0.00 H HETATM 75 H35 UNL 1 -2.384 -1.456 -0.278 1.00 0.00 H HETATM 76 H36 UNL 1 -4.684 -1.433 -1.248 1.00 0.00 H HETATM 77 H37 UNL 1 -7.052 -0.900 -3.788 1.00 0.00 H HETATM 78 H38 UNL 1 -6.592 -1.480 -2.155 1.00 0.00 H HETATM 79 H39 UNL 1 -5.984 -2.406 -3.555 1.00 0.00 H HETATM 80 H40 UNL 1 -6.270 1.016 -2.246 1.00 0.00 H HETATM 81 H41 UNL 1 -6.116 1.107 -4.080 1.00 0.00 H HETATM 82 H42 UNL 1 -4.723 1.635 -3.054 1.00 0.00 H HETATM 83 H43 UNL 1 -4.564 -1.053 -5.254 1.00 0.00 H HETATM 84 H44 UNL 1 -3.811 0.443 -4.677 1.00 0.00 H HETATM 85 H45 UNL 1 -3.175 -1.090 -4.058 1.00 0.00 H CONECT 1 2 41 42 43 CONECT 2 3 3 8 CONECT 3 4 5 CONECT 4 44 CONECT 5 6 6 45 CONECT 6 7 46 CONECT 7 8 8 47 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 48 CONECT 12 13 21 49 CONECT 13 14 50 51 CONECT 14 15 CONECT 15 16 16 20 CONECT 16 17 52 CONECT 17 18 18 53 CONECT 18 19 54 CONECT 19 20 20 55 CONECT 20 56 CONECT 21 22 23 57 CONECT 22 58 CONECT 23 24 59 60 CONECT 24 25 33 CONECT 25 26 61 62 CONECT 26 27 31 63 CONECT 27 28 64 65 CONECT 28 29 66 67 CONECT 29 30 68 69 CONECT 30 31 70 71 CONECT 31 32 72 CONECT 32 33 73 74 CONECT 33 34 75 CONECT 34 35 35 36 CONECT 36 37 76 CONECT 37 38 39 40 CONECT 38 77 78 79 CONECT 39 80 81 82 CONECT 40 83 84 85 END