COMPND HMDB0251621 HETATM 1 C1 UNL 1 -7.063 4.686 -1.345 1.00 0.00 C HETATM 2 C2 UNL 1 -5.927 3.684 -1.110 1.00 0.00 C HETATM 3 C3 UNL 1 -5.080 4.116 0.032 1.00 0.00 C HETATM 4 C4 UNL 1 -3.982 3.164 0.354 1.00 0.00 C HETATM 5 C5 UNL 1 -4.439 1.796 0.728 1.00 0.00 C HETATM 6 O1 UNL 1 -5.196 1.521 1.797 1.00 0.00 O HETATM 7 C6 UNL 1 -5.459 0.265 1.879 1.00 0.00 C HETATM 8 C7 UNL 1 -6.183 -0.538 2.760 1.00 0.00 C HETATM 9 C8 UNL 1 -6.311 -1.901 2.614 1.00 0.00 C HETATM 10 C9 UNL 1 -5.685 -2.510 1.539 1.00 0.00 C HETATM 11 N1 UNL 1 -5.747 -3.893 1.339 1.00 0.00 N HETATM 12 S1 UNL 1 -6.189 -4.635 -0.122 1.00 0.00 S HETATM 13 C10 UNL 1 -7.873 -4.233 -0.619 1.00 0.00 C HETATM 14 O2 UNL 1 -6.160 -6.127 0.079 1.00 0.00 O HETATM 15 O3 UNL 1 -5.203 -4.248 -1.196 1.00 0.00 O HETATM 16 C11 UNL 1 -4.958 -1.704 0.650 1.00 0.00 C HETATM 17 C12 UNL 1 -4.848 -0.344 0.814 1.00 0.00 C HETATM 18 C13 UNL 1 -4.185 0.639 0.059 1.00 0.00 C HETATM 19 C14 UNL 1 -3.427 0.288 -1.103 1.00 0.00 C HETATM 20 O4 UNL 1 -4.077 -0.138 -2.144 1.00 0.00 O HETATM 21 C15 UNL 1 -1.982 0.372 -1.176 1.00 0.00 C HETATM 22 C16 UNL 1 -1.191 1.224 -0.461 1.00 0.00 C HETATM 23 C17 UNL 1 0.202 1.263 -0.589 1.00 0.00 C HETATM 24 C18 UNL 1 0.849 0.405 -1.479 1.00 0.00 C HETATM 25 O5 UNL 1 2.251 0.456 -1.589 1.00 0.00 O HETATM 26 C19 UNL 1 3.002 1.339 -0.770 1.00 0.00 C HETATM 27 C20 UNL 1 2.975 0.867 0.649 1.00 0.00 C HETATM 28 C21 UNL 1 3.765 -0.466 0.785 1.00 0.00 C HETATM 29 N2 UNL 1 5.097 -0.229 0.321 1.00 0.00 N HETATM 30 C22 UNL 1 5.828 0.644 1.127 1.00 0.00 C HETATM 31 C23 UNL 1 7.253 0.890 0.847 1.00 0.00 C HETATM 32 C24 UNL 1 7.521 1.499 -0.497 1.00 0.00 C HETATM 33 C25 UNL 1 6.873 2.858 -0.572 1.00 0.00 C HETATM 34 C26 UNL 1 5.697 -1.445 -0.097 1.00 0.00 C HETATM 35 C27 UNL 1 5.948 -2.317 1.111 1.00 0.00 C HETATM 36 C28 UNL 1 6.566 -3.625 0.662 1.00 0.00 C HETATM 37 C29 UNL 1 7.872 -3.330 -0.028 1.00 0.00 C HETATM 38 C30 UNL 1 0.065 -0.455 -2.202 1.00 0.00 C HETATM 39 C31 UNL 1 -1.315 -0.494 -2.076 1.00 0.00 C HETATM 40 H1 UNL 1 -6.607 5.664 -1.549 1.00 0.00 H HETATM 41 H2 UNL 1 -7.624 4.703 -0.369 1.00 0.00 H HETATM 42 H3 UNL 1 -7.670 4.277 -2.165 1.00 0.00 H HETATM 43 H4 UNL 1 -5.321 3.604 -2.036 1.00 0.00 H HETATM 44 H5 UNL 1 -6.369 2.685 -0.943 1.00 0.00 H HETATM 45 H6 UNL 1 -4.609 5.119 -0.174 1.00 0.00 H HETATM 46 H7 UNL 1 -5.749 4.268 0.927 1.00 0.00 H HETATM 47 H8 UNL 1 -3.234 3.538 1.091 1.00 0.00 H HETATM 48 H9 UNL 1 -3.404 3.050 -0.636 1.00 0.00 H HETATM 49 H10 UNL 1 -6.685 -0.054 3.589 1.00 0.00 H HETATM 50 H11 UNL 1 -6.892 -2.514 3.302 1.00 0.00 H HETATM 51 H12 UNL 1 -5.468 -4.473 2.197 1.00 0.00 H HETATM 52 H13 UNL 1 -7.871 -3.213 -0.981 1.00 0.00 H HETATM 53 H14 UNL 1 -8.507 -4.350 0.289 1.00 0.00 H HETATM 54 H15 UNL 1 -8.234 -4.949 -1.392 1.00 0.00 H HETATM 55 H16 UNL 1 -4.458 -2.196 -0.201 1.00 0.00 H HETATM 56 H17 UNL 1 -1.596 1.901 0.268 1.00 0.00 H HETATM 57 H18 UNL 1 0.764 1.983 -0.038 1.00 0.00 H HETATM 58 H19 UNL 1 2.584 2.352 -0.864 1.00 0.00 H HETATM 59 H20 UNL 1 4.054 1.408 -1.163 1.00 0.00 H HETATM 60 H21 UNL 1 1.942 0.565 1.009 1.00 0.00 H HETATM 61 H22 UNL 1 3.321 1.634 1.314 1.00 0.00 H HETATM 62 H23 UNL 1 3.236 -1.308 0.338 1.00 0.00 H HETATM 63 H24 UNL 1 3.854 -0.668 1.895 1.00 0.00 H HETATM 64 H25 UNL 1 5.317 1.662 1.070 1.00 0.00 H HETATM 65 H26 UNL 1 5.682 0.352 2.199 1.00 0.00 H HETATM 66 H27 UNL 1 7.930 0.042 1.076 1.00 0.00 H HETATM 67 H28 UNL 1 7.583 1.689 1.599 1.00 0.00 H HETATM 68 H29 UNL 1 7.054 0.917 -1.328 1.00 0.00 H HETATM 69 H30 UNL 1 8.603 1.526 -0.742 1.00 0.00 H HETATM 70 H31 UNL 1 7.504 3.523 -1.227 1.00 0.00 H HETATM 71 H32 UNL 1 5.881 2.851 -1.079 1.00 0.00 H HETATM 72 H33 UNL 1 6.756 3.353 0.411 1.00 0.00 H HETATM 73 H34 UNL 1 4.995 -2.021 -0.747 1.00 0.00 H HETATM 74 H35 UNL 1 6.629 -1.334 -0.665 1.00 0.00 H HETATM 75 H36 UNL 1 5.006 -2.540 1.644 1.00 0.00 H HETATM 76 H37 UNL 1 6.591 -1.780 1.843 1.00 0.00 H HETATM 77 H38 UNL 1 6.702 -4.305 1.530 1.00 0.00 H HETATM 78 H39 UNL 1 5.815 -4.114 -0.026 1.00 0.00 H HETATM 79 H40 UNL 1 7.727 -2.918 -1.040 1.00 0.00 H HETATM 80 H41 UNL 1 8.424 -4.307 -0.101 1.00 0.00 H HETATM 81 H42 UNL 1 8.466 -2.647 0.644 1.00 0.00 H HETATM 82 H43 UNL 1 0.535 -1.152 -2.907 1.00 0.00 H HETATM 83 H44 UNL 1 -1.942 -1.171 -2.643 1.00 0.00 H CONECT 1 2 40 41 42 CONECT 2 3 43 44 CONECT 3 4 45 46 CONECT 4 5 47 48 CONECT 5 6 18 18 CONECT 6 7 CONECT 7 8 8 17 CONECT 8 9 49 CONECT 9 10 10 50 CONECT 10 11 16 CONECT 11 12 51 CONECT 12 13 14 14 15 CONECT 12 15 CONECT 13 52 53 54 CONECT 16 17 17 55 CONECT 17 18 CONECT 18 19 CONECT 19 20 20 21 CONECT 21 22 22 39 CONECT 22 23 56 CONECT 23 24 24 57 CONECT 24 25 38 CONECT 25 26 CONECT 26 27 58 59 CONECT 27 28 60 61 CONECT 28 29 62 63 CONECT 29 30 34 CONECT 30 31 64 65 CONECT 31 32 66 67 CONECT 32 33 68 69 CONECT 33 70 71 72 CONECT 34 35 73 74 CONECT 35 36 75 76 CONECT 36 37 77 78 CONECT 37 79 80 81 CONECT 38 39 39 82 CONECT 39 83 END