COMPND HMDB0255393 HETATM 1 O1 UNL 1 -2.214 -5.570 0.579 1.00 0.00 O HETATM 2 S1 UNL 1 -0.913 -5.264 1.194 1.00 0.00 S HETATM 3 O2 UNL 1 0.129 -6.289 0.817 1.00 0.00 O HETATM 4 O3 UNL 1 -1.089 -5.300 2.874 1.00 0.00 O HETATM 5 C1 UNL 1 -0.320 -3.652 0.754 1.00 0.00 C HETATM 6 C2 UNL 1 1.022 -3.502 0.483 1.00 0.00 C HETATM 7 C3 UNL 1 1.719 -4.348 -0.394 1.00 0.00 C HETATM 8 C4 UNL 1 2.964 -3.798 -0.598 1.00 0.00 C HETATM 9 C5 UNL 1 2.953 -2.642 0.172 1.00 0.00 C HETATM 10 N1 UNL 1 1.807 -2.462 0.831 1.00 0.00 N HETATM 11 C6 UNL 1 3.953 -1.683 0.076 1.00 0.00 C HETATM 12 C7 UNL 1 5.367 -2.058 0.032 1.00 0.00 C HETATM 13 C8 UNL 1 5.952 -2.857 0.982 1.00 0.00 C HETATM 14 C9 UNL 1 7.282 -3.164 0.882 1.00 0.00 C HETATM 15 C10 UNL 1 8.075 -2.702 -0.145 1.00 0.00 C HETATM 16 C11 UNL 1 7.486 -1.889 -1.114 1.00 0.00 C HETATM 17 C12 UNL 1 6.133 -1.576 -1.013 1.00 0.00 C HETATM 18 C13 UNL 1 3.570 -0.226 0.014 1.00 0.00 C HETATM 19 C14 UNL 1 4.305 0.688 0.794 1.00 0.00 C HETATM 20 C15 UNL 1 3.662 1.872 0.683 1.00 0.00 C HETATM 21 C16 UNL 1 2.542 1.670 -0.163 1.00 0.00 C HETATM 22 N2 UNL 1 2.518 0.379 -0.565 1.00 0.00 N HETATM 23 C17 UNL 1 1.592 2.795 -0.344 1.00 0.00 C HETATM 24 C18 UNL 1 2.066 4.164 -0.666 1.00 0.00 C HETATM 25 C19 UNL 1 2.394 5.045 0.343 1.00 0.00 C HETATM 26 C20 UNL 1 2.790 6.324 -0.008 1.00 0.00 C HETATM 27 C21 UNL 1 2.860 6.715 -1.336 1.00 0.00 C HETATM 28 C22 UNL 1 2.530 5.821 -2.339 1.00 0.00 C HETATM 29 C23 UNL 1 2.133 4.541 -1.980 1.00 0.00 C HETATM 30 C24 UNL 1 0.234 2.638 -0.121 1.00 0.00 C HETATM 31 C25 UNL 1 -0.506 3.593 0.612 1.00 0.00 C HETATM 32 C26 UNL 1 -1.730 3.001 0.794 1.00 0.00 C HETATM 33 C27 UNL 1 -1.659 1.755 0.173 1.00 0.00 C HETATM 34 N3 UNL 1 -0.462 1.538 -0.398 1.00 0.00 N HETATM 35 C28 UNL 1 -2.647 0.814 0.337 1.00 0.00 C HETATM 36 C29 UNL 1 -4.025 1.306 0.450 1.00 0.00 C HETATM 37 C30 UNL 1 -4.468 2.397 -0.226 1.00 0.00 C HETATM 38 C31 UNL 1 -5.765 2.800 -0.042 1.00 0.00 C HETATM 39 C32 UNL 1 -6.634 2.139 0.802 1.00 0.00 C HETATM 40 C33 UNL 1 -6.171 1.027 1.486 1.00 0.00 C HETATM 41 C34 UNL 1 -4.868 0.620 1.303 1.00 0.00 C HETATM 42 C35 UNL 1 -2.333 -0.641 0.424 1.00 0.00 C HETATM 43 N4 UNL 1 -1.235 -1.258 0.901 1.00 0.00 N HETATM 44 C36 UNL 1 -1.355 -2.567 0.595 1.00 0.00 C HETATM 45 C37 UNL 1 -2.572 -2.791 -0.083 1.00 0.00 C HETATM 46 C38 UNL 1 -3.172 -1.563 -0.180 1.00 0.00 C HETATM 47 C39 UNL 1 -4.471 -1.415 -0.850 1.00 0.00 C HETATM 48 C40 UNL 1 -5.588 -2.157 -0.502 1.00 0.00 C HETATM 49 C41 UNL 1 -6.782 -2.007 -1.169 1.00 0.00 C HETATM 50 C42 UNL 1 -6.904 -1.109 -2.209 1.00 0.00 C HETATM 51 C43 UNL 1 -5.788 -0.363 -2.563 1.00 0.00 C HETATM 52 C44 UNL 1 -4.596 -0.527 -1.883 1.00 0.00 C HETATM 53 H1 UNL 1 -0.355 -4.846 3.314 1.00 0.00 H HETATM 54 H2 UNL 1 1.355 -5.292 -0.849 1.00 0.00 H HETATM 55 H3 UNL 1 3.777 -4.197 -1.226 1.00 0.00 H HETATM 56 H4 UNL 1 1.556 -1.692 1.602 1.00 0.00 H HETATM 57 H5 UNL 1 5.315 -3.224 1.798 1.00 0.00 H HETATM 58 H6 UNL 1 7.734 -3.791 1.630 1.00 0.00 H HETATM 59 H7 UNL 1 9.117 -2.934 -0.236 1.00 0.00 H HETATM 60 H8 UNL 1 8.050 -1.490 -1.950 1.00 0.00 H HETATM 61 H9 UNL 1 5.651 -0.941 -1.763 1.00 0.00 H HETATM 62 H10 UNL 1 5.215 0.524 1.383 1.00 0.00 H HETATM 63 H11 UNL 1 4.015 2.773 1.180 1.00 0.00 H HETATM 64 H12 UNL 1 1.809 -0.074 -1.299 1.00 0.00 H HETATM 65 H13 UNL 1 2.328 4.706 1.353 1.00 0.00 H HETATM 66 H14 UNL 1 3.057 7.051 0.743 1.00 0.00 H HETATM 67 H15 UNL 1 3.166 7.710 -1.643 1.00 0.00 H HETATM 68 H16 UNL 1 2.572 6.094 -3.385 1.00 0.00 H HETATM 69 H17 UNL 1 1.881 3.852 -2.789 1.00 0.00 H HETATM 70 H18 UNL 1 -0.172 4.575 0.945 1.00 0.00 H HETATM 71 H19 UNL 1 -2.566 3.466 1.330 1.00 0.00 H HETATM 72 H20 UNL 1 -0.218 0.675 -1.034 1.00 0.00 H HETATM 73 H21 UNL 1 -3.790 2.908 -0.881 1.00 0.00 H HETATM 74 H22 UNL 1 -6.143 3.667 -0.570 1.00 0.00 H HETATM 75 H23 UNL 1 -7.662 2.488 0.923 1.00 0.00 H HETATM 76 H24 UNL 1 -6.840 0.502 2.150 1.00 0.00 H HETATM 77 H25 UNL 1 -4.548 -0.269 1.862 1.00 0.00 H HETATM 78 H26 UNL 1 -0.427 -0.782 1.500 1.00 0.00 H HETATM 79 H27 UNL 1 -2.984 -3.730 -0.466 1.00 0.00 H HETATM 80 H28 UNL 1 -5.499 -2.862 0.313 1.00 0.00 H HETATM 81 H29 UNL 1 -7.673 -2.595 -0.895 1.00 0.00 H HETATM 82 H30 UNL 1 -7.858 -0.984 -2.743 1.00 0.00 H HETATM 83 H31 UNL 1 -5.867 0.340 -3.374 1.00 0.00 H HETATM 84 H32 UNL 1 -3.767 0.111 -2.236 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 3 4 5 CONECT 4 53 CONECT 5 6 6 44 CONECT 6 7 10 CONECT 7 8 8 54 CONECT 8 9 55 CONECT 9 10 11 11 CONECT 10 56 CONECT 11 12 18 CONECT 12 13 13 17 CONECT 13 14 57 CONECT 14 15 15 58 CONECT 15 16 59 CONECT 16 17 17 60 CONECT 17 61 CONECT 18 19 19 22 CONECT 19 20 62 CONECT 20 21 21 63 CONECT 21 22 23 CONECT 22 64 CONECT 23 24 30 30 CONECT 24 25 25 29 CONECT 25 26 65 CONECT 26 27 27 66 CONECT 27 28 67 CONECT 28 29 29 68 CONECT 29 69 CONECT 30 31 34 CONECT 31 32 32 70 CONECT 32 33 71 CONECT 33 34 35 35 CONECT 34 72 CONECT 35 36 42 CONECT 36 37 37 41 CONECT 37 38 73 CONECT 38 39 39 74 CONECT 39 40 75 CONECT 40 41 41 76 CONECT 41 77 CONECT 42 43 46 46 CONECT 43 44 78 CONECT 44 45 45 CONECT 45 46 79 CONECT 46 47 CONECT 47 48 48 52 CONECT 48 49 80 CONECT 49 50 50 81 CONECT 50 51 82 CONECT 51 52 52 83 CONECT 52 84 END