COMPND HMDB0002496 HETATM 1 C1 UNL 1 3.938 -1.096 -1.980 1.00 0.00 C HETATM 2 C2 UNL 1 3.133 -0.696 -0.728 1.00 0.00 C HETATM 3 C3 UNL 1 3.738 -1.267 0.503 1.00 0.00 C HETATM 4 C4 UNL 1 5.155 -0.847 0.786 1.00 0.00 C HETATM 5 C5 UNL 1 5.375 0.579 0.988 1.00 0.00 C HETATM 6 O1 UNL 1 4.429 1.382 0.972 1.00 0.00 O HETATM 7 N1 UNL 1 6.705 1.029 1.206 1.00 0.00 N HETATM 8 C6 UNL 1 6.935 2.442 1.409 1.00 0.00 C HETATM 9 C7 UNL 1 6.210 2.968 2.590 1.00 0.00 C HETATM 10 O2 UNL 1 5.489 2.221 3.299 1.00 0.00 O HETATM 11 O3 UNL 1 6.348 4.307 2.893 1.00 0.00 O HETATM 12 C8 UNL 1 1.741 -1.056 -1.010 1.00 0.00 C HETATM 13 C9 UNL 1 1.459 -2.500 -1.290 1.00 0.00 C HETATM 14 C10 UNL 1 -0.066 -2.599 -1.100 1.00 0.00 C HETATM 15 C11 UNL 1 -0.509 -1.176 -0.876 1.00 0.00 C HETATM 16 C12 UNL 1 -1.820 -0.972 -0.261 1.00 0.00 C HETATM 17 C13 UNL 1 -1.887 0.381 0.373 1.00 0.00 C HETATM 18 C14 UNL 1 -0.732 0.779 1.211 1.00 0.00 C HETATM 19 C15 UNL 1 0.535 0.692 0.364 1.00 0.00 C HETATM 20 C16 UNL 1 0.686 -0.724 -0.013 1.00 0.00 C HETATM 21 C17 UNL 1 0.685 -1.597 1.206 1.00 0.00 C HETATM 22 C18 UNL 1 -3.204 0.470 1.113 1.00 0.00 C HETATM 23 C19 UNL 1 -3.462 -0.813 1.908 1.00 0.00 C HETATM 24 C20 UNL 1 -3.232 1.602 2.095 1.00 0.00 C HETATM 25 C21 UNL 1 -4.665 1.957 2.432 1.00 0.00 C HETATM 26 C22 UNL 1 -5.261 2.616 1.202 1.00 0.00 C HETATM 27 O4 UNL 1 -5.055 4.007 1.258 1.00 0.00 O HETATM 28 C23 UNL 1 -4.585 2.112 -0.029 1.00 0.00 C HETATM 29 C24 UNL 1 -4.272 0.610 0.048 1.00 0.00 C HETATM 30 C25 UNL 1 -3.794 0.207 -1.305 1.00 0.00 C HETATM 31 C26 UNL 1 -2.892 -0.999 -1.338 1.00 0.00 C HETATM 32 O5 UNL 1 -2.352 -1.041 -2.623 1.00 0.00 O HETATM 33 S1 UNL 1 -2.996 -2.302 -3.537 1.00 0.00 S HETATM 34 O6 UNL 1 -4.112 -1.834 -4.426 1.00 0.00 O HETATM 35 O7 UNL 1 -1.892 -2.817 -4.417 1.00 0.00 O HETATM 36 O8 UNL 1 -3.511 -3.569 -2.571 1.00 0.00 O HETATM 37 H1 UNL 1 3.450 -0.630 -2.864 1.00 0.00 H HETATM 38 H2 UNL 1 4.964 -0.683 -1.943 1.00 0.00 H HETATM 39 H3 UNL 1 3.903 -2.188 -2.142 1.00 0.00 H HETATM 40 H4 UNL 1 3.207 0.406 -0.693 1.00 0.00 H HETATM 41 H5 UNL 1 3.736 -2.380 0.529 1.00 0.00 H HETATM 42 H6 UNL 1 3.160 -0.966 1.419 1.00 0.00 H HETATM 43 H7 UNL 1 5.866 -1.313 0.069 1.00 0.00 H HETATM 44 H8 UNL 1 5.412 -1.348 1.769 1.00 0.00 H HETATM 45 H9 UNL 1 7.533 0.398 1.230 1.00 0.00 H HETATM 46 H10 UNL 1 6.474 2.955 0.514 1.00 0.00 H HETATM 47 H11 UNL 1 8.012 2.680 1.476 1.00 0.00 H HETATM 48 H12 UNL 1 7.180 4.634 3.338 1.00 0.00 H HETATM 49 H13 UNL 1 1.449 -0.505 -1.958 1.00 0.00 H HETATM 50 H14 UNL 1 2.003 -3.215 -0.680 1.00 0.00 H HETATM 51 H15 UNL 1 1.705 -2.707 -2.363 1.00 0.00 H HETATM 52 H16 UNL 1 -0.514 -2.974 -2.040 1.00 0.00 H HETATM 53 H17 UNL 1 -0.331 -3.282 -0.296 1.00 0.00 H HETATM 54 H18 UNL 1 -0.461 -0.658 -1.864 1.00 0.00 H HETATM 55 H19 UNL 1 -2.131 -1.766 0.463 1.00 0.00 H HETATM 56 H20 UNL 1 -1.941 1.131 -0.471 1.00 0.00 H HETATM 57 H21 UNL 1 -0.649 0.294 2.179 1.00 0.00 H HETATM 58 H22 UNL 1 -0.850 1.880 1.423 1.00 0.00 H HETATM 59 H23 UNL 1 1.420 1.008 0.954 1.00 0.00 H HETATM 60 H24 UNL 1 0.374 1.351 -0.512 1.00 0.00 H HETATM 61 H25 UNL 1 0.888 -1.036 2.151 1.00 0.00 H HETATM 62 H26 UNL 1 -0.337 -2.035 1.373 1.00 0.00 H HETATM 63 H27 UNL 1 1.345 -2.497 1.109 1.00 0.00 H HETATM 64 H28 UNL 1 -2.506 -1.172 2.375 1.00 0.00 H HETATM 65 H29 UNL 1 -3.971 -1.577 1.320 1.00 0.00 H HETATM 66 H30 UNL 1 -4.119 -0.567 2.766 1.00 0.00 H HETATM 67 H31 UNL 1 -2.752 1.297 3.057 1.00 0.00 H HETATM 68 H32 UNL 1 -2.763 2.534 1.701 1.00 0.00 H HETATM 69 H33 UNL 1 -5.291 1.094 2.676 1.00 0.00 H HETATM 70 H34 UNL 1 -4.685 2.728 3.244 1.00 0.00 H HETATM 71 H35 UNL 1 -6.358 2.448 1.158 1.00 0.00 H HETATM 72 H36 UNL 1 -5.047 4.288 2.209 1.00 0.00 H HETATM 73 H37 UNL 1 -5.167 2.307 -0.948 1.00 0.00 H HETATM 74 H38 UNL 1 -3.605 2.614 -0.165 1.00 0.00 H HETATM 75 H39 UNL 1 -5.201 0.090 0.362 1.00 0.00 H HETATM 76 H40 UNL 1 -4.713 -0.077 -1.900 1.00 0.00 H HETATM 77 H41 UNL 1 -3.368 1.056 -1.911 1.00 0.00 H HETATM 78 H42 UNL 1 -3.565 -1.886 -1.260 1.00 0.00 H HETATM 79 H43 UNL 1 -4.017 -4.186 -3.163 1.00 0.00 H CONECT 1 2 37 38 39 CONECT 2 3 12 40 CONECT 3 4 41 42 CONECT 4 5 43 44 CONECT 5 6 6 7 CONECT 7 8 45 CONECT 8 9 46 47 CONECT 9 10 10 11 CONECT 11 48 CONECT 12 13 20 49 CONECT 13 14 50 51 CONECT 14 15 52 53 CONECT 15 16 20 54 CONECT 16 17 31 55 CONECT 17 18 22 56 CONECT 18 19 57 58 CONECT 19 20 59 60 CONECT 20 21 CONECT 21 61 62 63 CONECT 22 23 24 29 CONECT 23 64 65 66 CONECT 24 25 67 68 CONECT 25 26 69 70 CONECT 26 27 28 71 CONECT 27 72 CONECT 28 29 73 74 CONECT 29 30 75 CONECT 30 31 76 77 CONECT 31 32 78 CONECT 32 33 CONECT 33 34 34 35 35 CONECT 33 36 CONECT 36 79 END