COMPND HMDB0014699 HETATM 1 C1 UNL 1 -2.742 4.715 2.856 1.00 0.00 C HETATM 2 O1 UNL 1 -2.426 3.549 2.104 1.00 0.00 O HETATM 3 C2 UNL 1 -2.882 3.374 0.790 1.00 0.00 C HETATM 4 C3 UNL 1 -3.631 4.398 0.219 1.00 0.00 C HETATM 5 C4 UNL 1 -4.108 4.262 -1.070 1.00 0.00 C HETATM 6 C5 UNL 1 -3.854 3.141 -1.793 1.00 0.00 C HETATM 7 C6 UNL 1 -3.095 2.101 -1.229 1.00 0.00 C HETATM 8 C7 UNL 1 -2.631 2.255 0.057 1.00 0.00 C HETATM 9 O2 UNL 1 -1.863 1.221 0.674 1.00 0.00 O HETATM 10 C8 UNL 1 -1.883 -0.013 0.001 1.00 0.00 C HETATM 11 C9 UNL 1 -1.042 -0.389 -0.956 1.00 0.00 C HETATM 12 N1 UNL 1 0.033 0.316 -1.468 1.00 0.00 N HETATM 13 S1 UNL 1 0.748 1.759 -0.990 1.00 0.00 S HETATM 14 O3 UNL 1 0.805 2.726 -2.175 1.00 0.00 O HETATM 15 O4 UNL 1 0.201 2.500 0.142 1.00 0.00 O HETATM 16 C10 UNL 1 2.456 1.325 -0.599 1.00 0.00 C HETATM 17 C11 UNL 1 3.513 1.850 -1.284 1.00 0.00 C HETATM 18 C12 UNL 1 4.817 1.437 -0.983 1.00 0.00 C HETATM 19 C13 UNL 1 5.080 0.502 -0.004 1.00 0.00 C HETATM 20 C14 UNL 1 6.459 0.050 0.305 1.00 0.00 C HETATM 21 C15 UNL 1 7.263 1.162 0.979 1.00 0.00 C HETATM 22 C16 UNL 1 6.427 -1.084 1.316 1.00 0.00 C HETATM 23 C17 UNL 1 7.127 -0.368 -0.975 1.00 0.00 C HETATM 24 C18 UNL 1 3.998 -0.015 0.676 1.00 0.00 C HETATM 25 C19 UNL 1 2.687 0.395 0.382 1.00 0.00 C HETATM 26 N2 UNL 1 -1.258 -1.658 -1.520 1.00 0.00 N HETATM 27 C20 UNL 1 -2.230 -2.456 -1.142 1.00 0.00 C HETATM 28 C21 UNL 1 -2.496 -3.788 -1.746 1.00 0.00 C HETATM 29 N3 UNL 1 -1.813 -4.343 -2.724 1.00 0.00 N HETATM 30 C22 UNL 1 -2.150 -5.565 -3.201 1.00 0.00 C HETATM 31 C23 UNL 1 -3.233 -6.280 -2.668 1.00 0.00 C HETATM 32 C24 UNL 1 -3.934 -5.685 -1.647 1.00 0.00 C HETATM 33 N4 UNL 1 -3.541 -4.491 -1.242 1.00 0.00 N HETATM 34 N5 UNL 1 -3.043 -2.021 -0.164 1.00 0.00 N HETATM 35 C25 UNL 1 -2.956 -0.867 0.446 1.00 0.00 C HETATM 36 O5 UNL 1 -3.723 -0.344 1.435 1.00 0.00 O HETATM 37 C26 UNL 1 -4.804 -0.947 2.068 1.00 0.00 C HETATM 38 C27 UNL 1 -4.379 -2.171 2.829 1.00 0.00 C HETATM 39 O6 UNL 1 -3.808 -3.167 2.062 1.00 0.00 O HETATM 40 H1 UNL 1 -3.823 4.581 3.139 1.00 0.00 H HETATM 41 H2 UNL 1 -2.549 5.641 2.331 1.00 0.00 H HETATM 42 H3 UNL 1 -2.193 4.652 3.813 1.00 0.00 H HETATM 43 H4 UNL 1 -3.854 5.312 0.741 1.00 0.00 H HETATM 44 H5 UNL 1 -4.707 5.076 -1.522 1.00 0.00 H HETATM 45 H6 UNL 1 -4.205 2.989 -2.797 1.00 0.00 H HETATM 46 H7 UNL 1 -2.868 1.199 -1.765 1.00 0.00 H HETATM 47 H8 UNL 1 0.512 -0.140 -2.349 1.00 0.00 H HETATM 48 H9 UNL 1 3.325 2.566 -2.045 1.00 0.00 H HETATM 49 H10 UNL 1 5.651 1.856 -1.517 1.00 0.00 H HETATM 50 H11 UNL 1 6.572 1.590 1.774 1.00 0.00 H HETATM 51 H12 UNL 1 8.136 0.716 1.473 1.00 0.00 H HETATM 52 H13 UNL 1 7.496 1.992 0.306 1.00 0.00 H HETATM 53 H14 UNL 1 6.020 -0.656 2.258 1.00 0.00 H HETATM 54 H15 UNL 1 5.899 -1.975 0.936 1.00 0.00 H HETATM 55 H16 UNL 1 7.508 -1.318 1.544 1.00 0.00 H HETATM 56 H17 UNL 1 8.218 -0.496 -0.793 1.00 0.00 H HETATM 57 H18 UNL 1 6.637 -1.317 -1.283 1.00 0.00 H HETATM 58 H19 UNL 1 6.984 0.426 -1.722 1.00 0.00 H HETATM 59 H20 UNL 1 4.189 -0.752 1.453 1.00 0.00 H HETATM 60 H21 UNL 1 1.873 -0.033 0.926 1.00 0.00 H HETATM 61 H22 UNL 1 -1.585 -6.013 -4.002 1.00 0.00 H HETATM 62 H23 UNL 1 -3.497 -7.270 -3.059 1.00 0.00 H HETATM 63 H24 UNL 1 -4.783 -6.149 -1.171 1.00 0.00 H HETATM 64 H25 UNL 1 -5.456 -0.267 2.655 1.00 0.00 H HETATM 65 H26 UNL 1 -5.484 -1.333 1.232 1.00 0.00 H HETATM 66 H27 UNL 1 -5.226 -2.548 3.449 1.00 0.00 H HETATM 67 H28 UNL 1 -3.571 -1.887 3.591 1.00 0.00 H HETATM 68 H29 UNL 1 -3.306 -3.828 2.644 1.00 0.00 H CONECT 1 2 40 41 42 CONECT 2 3 CONECT 3 4 4 8 CONECT 4 5 43 CONECT 5 6 6 44 CONECT 6 7 45 CONECT 7 8 8 46 CONECT 8 9 CONECT 9 10 CONECT 10 11 35 35 CONECT 11 12 26 26 CONECT 12 13 47 CONECT 13 14 14 15 15 CONECT 13 16 CONECT 16 17 17 25 CONECT 17 18 48 CONECT 18 19 19 49 CONECT 19 20 24 CONECT 20 21 22 23 CONECT 21 50 51 52 CONECT 22 53 54 55 CONECT 23 56 57 58 CONECT 24 25 25 59 CONECT 25 60 CONECT 26 27 CONECT 27 28 34 34 CONECT 28 29 29 33 CONECT 29 30 CONECT 30 31 31 61 CONECT 31 32 62 CONECT 32 33 33 63 CONECT 34 35 CONECT 35 36 CONECT 36 37 CONECT 37 38 64 65 CONECT 38 39 66 67 CONECT 39 68 END