COMPND HMDB0014646 HETATM 1 C1 UNL 1 9.461 3.444 2.725 1.00 0.00 C HETATM 2 C2 UNL 1 8.908 3.741 1.376 1.00 0.00 C HETATM 3 C3 UNL 1 9.781 3.198 0.255 1.00 0.00 C HETATM 4 C4 UNL 1 7.567 3.068 1.206 1.00 0.00 C HETATM 5 N1 UNL 1 6.590 3.390 0.377 1.00 0.00 N HETATM 6 C5 UNL 1 5.486 2.695 0.384 1.00 0.00 C HETATM 7 C6 UNL 1 4.357 3.041 -0.595 1.00 0.00 C HETATM 8 N2 UNL 1 4.421 2.084 -1.649 1.00 0.00 N HETATM 9 C7 UNL 1 5.337 2.391 -2.754 1.00 0.00 C HETATM 10 C8 UNL 1 3.650 0.911 -1.632 1.00 0.00 C HETATM 11 O1 UNL 1 3.817 0.076 -2.575 1.00 0.00 O HETATM 12 N3 UNL 1 2.714 0.649 -0.611 1.00 0.00 N HETATM 13 C9 UNL 1 1.977 -0.633 -0.693 1.00 0.00 C HETATM 14 C10 UNL 1 0.632 -0.390 -1.283 1.00 0.00 C HETATM 15 O2 UNL 1 0.297 0.787 -1.525 1.00 0.00 O HETATM 16 N4 UNL 1 -0.280 -1.432 -1.588 1.00 0.00 N HETATM 17 C11 UNL 1 -1.559 -1.233 -2.160 1.00 0.00 C HETATM 18 C12 UNL 1 -1.634 -1.881 -3.548 1.00 0.00 C HETATM 19 C13 UNL 1 -1.367 -3.321 -3.496 1.00 0.00 C HETATM 20 C14 UNL 1 -0.088 -3.793 -3.705 1.00 0.00 C HETATM 21 C15 UNL 1 0.238 -5.121 -3.650 1.00 0.00 C HETATM 22 C16 UNL 1 -0.722 -6.053 -3.376 1.00 0.00 C HETATM 23 C17 UNL 1 -2.020 -5.623 -3.159 1.00 0.00 C HETATM 24 C18 UNL 1 -2.329 -4.260 -3.222 1.00 0.00 C HETATM 25 C19 UNL 1 -2.761 -1.554 -1.361 1.00 0.00 C HETATM 26 C20 UNL 1 -2.928 -0.786 -0.091 1.00 0.00 C HETATM 27 O3 UNL 1 -1.897 -0.940 0.810 1.00 0.00 O HETATM 28 C21 UNL 1 -4.185 -1.202 0.670 1.00 0.00 C HETATM 29 C22 UNL 1 -5.423 -1.251 -0.139 1.00 0.00 C HETATM 30 C23 UNL 1 -6.558 -1.678 0.722 1.00 0.00 C HETATM 31 C24 UNL 1 -7.388 -0.826 1.397 1.00 0.00 C HETATM 32 C25 UNL 1 -8.448 -1.259 2.200 1.00 0.00 C HETATM 33 C26 UNL 1 -8.690 -2.613 2.332 1.00 0.00 C HETATM 34 C27 UNL 1 -7.872 -3.487 1.664 1.00 0.00 C HETATM 35 C28 UNL 1 -6.843 -3.040 0.888 1.00 0.00 C HETATM 36 N5 UNL 1 -4.291 -0.295 1.792 1.00 0.00 N HETATM 37 C29 UNL 1 -4.538 1.098 1.658 1.00 0.00 C HETATM 38 O4 UNL 1 -4.686 1.641 0.525 1.00 0.00 O HETATM 39 O5 UNL 1 -4.625 1.911 2.766 1.00 0.00 O HETATM 40 C30 UNL 1 -4.857 3.285 2.752 1.00 0.00 C HETATM 41 C31 UNL 1 -3.724 3.929 1.995 1.00 0.00 C HETATM 42 C32 UNL 1 -2.556 3.355 1.563 1.00 0.00 C HETATM 43 N6 UNL 1 -1.714 4.105 0.927 1.00 0.00 N HETATM 44 C33 UNL 1 -1.997 5.381 0.716 1.00 0.00 C HETATM 45 S1 UNL 1 -3.531 5.542 1.448 1.00 0.00 S HETATM 46 C34 UNL 1 1.957 -1.160 0.704 1.00 0.00 C HETATM 47 C35 UNL 1 1.257 -0.226 1.668 1.00 0.00 C HETATM 48 C36 UNL 1 1.419 -2.538 0.884 1.00 0.00 C HETATM 49 C37 UNL 1 5.406 1.652 1.270 1.00 0.00 C HETATM 50 S2 UNL 1 6.927 1.732 2.042 1.00 0.00 S HETATM 51 H1 UNL 1 10.511 3.790 2.749 1.00 0.00 H HETATM 52 H2 UNL 1 8.914 4.074 3.475 1.00 0.00 H HETATM 53 H3 UNL 1 9.381 2.354 2.963 1.00 0.00 H HETATM 54 H4 UNL 1 8.740 4.811 1.159 1.00 0.00 H HETATM 55 H5 UNL 1 10.170 2.191 0.471 1.00 0.00 H HETATM 56 H6 UNL 1 9.112 3.158 -0.653 1.00 0.00 H HETATM 57 H7 UNL 1 10.558 3.931 0.006 1.00 0.00 H HETATM 58 H8 UNL 1 3.415 3.036 -0.039 1.00 0.00 H HETATM 59 H9 UNL 1 4.505 4.048 -1.024 1.00 0.00 H HETATM 60 H10 UNL 1 5.469 3.499 -2.857 1.00 0.00 H HETATM 61 H11 UNL 1 4.911 2.047 -3.718 1.00 0.00 H HETATM 62 H12 UNL 1 6.326 1.976 -2.520 1.00 0.00 H HETATM 63 H13 UNL 1 2.508 1.282 0.185 1.00 0.00 H HETATM 64 H14 UNL 1 2.570 -1.289 -1.337 1.00 0.00 H HETATM 65 H15 UNL 1 0.050 -2.407 -1.368 1.00 0.00 H HETATM 66 H16 UNL 1 -1.627 -0.117 -2.384 1.00 0.00 H HETATM 67 H17 UNL 1 -0.918 -1.418 -4.228 1.00 0.00 H HETATM 68 H18 UNL 1 -2.650 -1.730 -3.994 1.00 0.00 H HETATM 69 H19 UNL 1 0.692 -3.084 -3.927 1.00 0.00 H HETATM 70 H20 UNL 1 1.249 -5.437 -3.820 1.00 0.00 H HETATM 71 H21 UNL 1 -0.434 -7.106 -3.338 1.00 0.00 H HETATM 72 H22 UNL 1 -2.769 -6.361 -2.940 1.00 0.00 H HETATM 73 H23 UNL 1 -3.351 -3.983 -3.050 1.00 0.00 H HETATM 74 H24 UNL 1 -2.784 -2.645 -1.165 1.00 0.00 H HETATM 75 H25 UNL 1 -3.695 -1.348 -1.968 1.00 0.00 H HETATM 76 H26 UNL 1 -3.039 0.296 -0.299 1.00 0.00 H HETATM 77 H27 UNL 1 -1.689 -0.065 1.211 1.00 0.00 H HETATM 78 H28 UNL 1 -3.912 -2.230 1.071 1.00 0.00 H HETATM 79 H29 UNL 1 -5.663 -0.232 -0.522 1.00 0.00 H HETATM 80 H30 UNL 1 -5.350 -1.890 -1.045 1.00 0.00 H HETATM 81 H31 UNL 1 -7.224 0.252 1.304 1.00 0.00 H HETATM 82 H32 UNL 1 -9.087 -0.564 2.720 1.00 0.00 H HETATM 83 H33 UNL 1 -9.518 -2.977 2.958 1.00 0.00 H HETATM 84 H34 UNL 1 -8.054 -4.543 1.761 1.00 0.00 H HETATM 85 H35 UNL 1 -6.174 -3.712 0.342 1.00 0.00 H HETATM 86 H36 UNL 1 -4.182 -0.666 2.778 1.00 0.00 H HETATM 87 H37 UNL 1 -4.978 3.732 3.744 1.00 0.00 H HETATM 88 H38 UNL 1 -5.782 3.558 2.173 1.00 0.00 H HETATM 89 H39 UNL 1 -2.344 2.278 1.760 1.00 0.00 H HETATM 90 H40 UNL 1 -1.366 6.123 0.190 1.00 0.00 H HETATM 91 H41 UNL 1 3.053 -1.219 1.006 1.00 0.00 H HETATM 92 H42 UNL 1 0.763 0.603 1.116 1.00 0.00 H HETATM 93 H43 UNL 1 0.524 -0.799 2.293 1.00 0.00 H HETATM 94 H44 UNL 1 2.021 0.169 2.366 1.00 0.00 H HETATM 95 H45 UNL 1 1.863 -3.025 1.807 1.00 0.00 H HETATM 96 H46 UNL 1 0.317 -2.605 0.976 1.00 0.00 H HETATM 97 H47 UNL 1 1.723 -3.219 0.061 1.00 0.00 H HETATM 98 H48 UNL 1 4.562 0.955 1.426 1.00 0.00 H CONECT 1 2 51 52 53 CONECT 2 3 4 54 CONECT 3 55 56 57 CONECT 4 5 5 50 CONECT 5 6 CONECT 6 7 49 49 CONECT 7 8 58 59 CONECT 8 9 10 CONECT 9 60 61 62 CONECT 10 11 11 12 CONECT 12 13 63 CONECT 13 14 46 64 CONECT 14 15 15 16 CONECT 16 17 65 CONECT 17 18 25 66 CONECT 18 19 67 68 CONECT 19 20 20 24 CONECT 20 21 69 CONECT 21 22 22 70 CONECT 22 23 71 CONECT 23 24 24 72 CONECT 24 73 CONECT 25 26 74 75 CONECT 26 27 28 76 CONECT 27 77 CONECT 28 29 36 78 CONECT 29 30 79 80 CONECT 30 31 31 35 CONECT 31 32 81 CONECT 32 33 33 82 CONECT 33 34 83 CONECT 34 35 35 84 CONECT 35 85 CONECT 36 37 86 CONECT 37 38 38 39 CONECT 39 40 CONECT 40 41 87 88 CONECT 41 42 42 45 CONECT 42 43 89 CONECT 43 44 44 CONECT 44 45 90 CONECT 46 47 48 91 CONECT 47 92 93 94 CONECT 48 95 96 97 CONECT 49 50 98 END