COMPND HMDB0002307 HETATM 1 C1 UNL 1 10.787 -0.826 3.047 1.00 0.00 C HETATM 2 C2 UNL 1 11.104 -0.919 1.769 1.00 0.00 C HETATM 3 C3 UNL 1 12.138 -0.085 1.200 1.00 0.00 C HETATM 4 O1 UNL 1 12.756 0.759 1.951 1.00 0.00 O HETATM 5 S1 UNL 1 12.589 -0.181 -0.493 1.00 0.00 S HETATM 6 C4 UNL 1 11.384 -0.981 -1.515 1.00 0.00 C HETATM 7 C5 UNL 1 10.272 -0.096 -1.930 1.00 0.00 C HETATM 8 N1 UNL 1 9.455 0.497 -0.949 1.00 0.00 N HETATM 9 C6 UNL 1 8.382 1.358 -1.372 1.00 0.00 C HETATM 10 O2 UNL 1 8.225 1.540 -2.598 1.00 0.00 O HETATM 11 C7 UNL 1 7.515 1.988 -0.350 1.00 0.00 C HETATM 12 C8 UNL 1 6.475 2.884 -1.007 1.00 0.00 C HETATM 13 N2 UNL 1 5.615 2.160 -1.916 1.00 0.00 N HETATM 14 C9 UNL 1 4.788 1.090 -1.503 1.00 0.00 C HETATM 15 O3 UNL 1 4.807 0.764 -0.292 1.00 0.00 O HETATM 16 C10 UNL 1 3.918 0.361 -2.447 1.00 0.00 C HETATM 17 O4 UNL 1 4.093 0.871 -3.759 1.00 0.00 O HETATM 18 C11 UNL 1 2.451 0.486 -2.160 1.00 0.00 C HETATM 19 C12 UNL 1 1.981 1.922 -2.206 1.00 0.00 C HETATM 20 C13 UNL 1 1.732 -0.263 -3.291 1.00 0.00 C HETATM 21 C14 UNL 1 2.014 -0.121 -0.858 1.00 0.00 C HETATM 22 O5 UNL 1 0.632 0.092 -0.769 1.00 0.00 O HETATM 23 P1 UNL 1 -0.029 -0.534 0.642 1.00 0.00 P HETATM 24 O6 UNL 1 0.279 0.397 1.813 1.00 0.00 O HETATM 25 O7 UNL 1 0.639 -2.064 0.898 1.00 0.00 O HETATM 26 O8 UNL 1 -1.702 -0.616 0.423 1.00 0.00 O HETATM 27 P2 UNL 1 -2.531 0.194 1.646 1.00 0.00 P HETATM 28 O9 UNL 1 -2.389 1.688 1.430 1.00 0.00 O HETATM 29 O10 UNL 1 -1.950 -0.173 3.170 1.00 0.00 O HETATM 30 O11 UNL 1 -4.183 -0.163 1.554 1.00 0.00 O HETATM 31 C15 UNL 1 -4.334 -1.516 1.734 1.00 0.00 C HETATM 32 C16 UNL 1 -5.759 -1.973 1.676 1.00 0.00 C HETATM 33 O12 UNL 1 -6.567 -1.385 2.641 1.00 0.00 O HETATM 34 C17 UNL 1 -7.875 -1.560 2.252 1.00 0.00 C HETATM 35 N3 UNL 1 -8.596 -0.305 2.409 1.00 0.00 N HETATM 36 C18 UNL 1 -8.135 0.864 2.880 1.00 0.00 C HETATM 37 N4 UNL 1 -9.107 1.788 2.870 1.00 0.00 N HETATM 38 C19 UNL 1 -10.224 1.226 2.386 1.00 0.00 C HETATM 39 C20 UNL 1 -11.485 1.707 2.164 1.00 0.00 C HETATM 40 N5 UNL 1 -11.882 3.036 2.436 1.00 0.00 N HETATM 41 N6 UNL 1 -12.391 0.838 1.652 1.00 0.00 N HETATM 42 C21 UNL 1 -12.063 -0.448 1.373 1.00 0.00 C HETATM 43 N7 UNL 1 -10.823 -0.915 1.594 1.00 0.00 N HETATM 44 C22 UNL 1 -9.899 -0.081 2.100 1.00 0.00 C HETATM 45 C23 UNL 1 -7.898 -1.914 0.787 1.00 0.00 C HETATM 46 O13 UNL 1 -8.019 -3.304 0.599 1.00 0.00 O HETATM 47 C24 UNL 1 -6.456 -1.567 0.394 1.00 0.00 C HETATM 48 O14 UNL 1 -6.048 -2.287 -0.704 1.00 0.00 O HETATM 49 P3 UNL 1 -5.629 -1.156 -1.908 1.00 0.00 P HETATM 50 O15 UNL 1 -4.198 -0.710 -1.780 1.00 0.00 O HETATM 51 O16 UNL 1 -5.957 -1.813 -3.439 1.00 0.00 O HETATM 52 O17 UNL 1 -6.619 0.233 -1.762 1.00 0.00 O HETATM 53 H1 UNL 1 11.320 -0.107 3.669 1.00 0.00 H HETATM 54 H2 UNL 1 10.023 -1.444 3.458 1.00 0.00 H HETATM 55 H3 UNL 1 10.597 -1.622 1.115 1.00 0.00 H HETATM 56 H4 UNL 1 11.862 -1.430 -2.442 1.00 0.00 H HETATM 57 H5 UNL 1 10.890 -1.861 -0.978 1.00 0.00 H HETATM 58 H6 UNL 1 9.582 -0.693 -2.609 1.00 0.00 H HETATM 59 H7 UNL 1 10.673 0.696 -2.649 1.00 0.00 H HETATM 60 H8 UNL 1 9.571 0.358 0.064 1.00 0.00 H HETATM 61 H9 UNL 1 8.181 2.604 0.295 1.00 0.00 H HETATM 62 H10 UNL 1 7.020 1.230 0.254 1.00 0.00 H HETATM 63 H11 UNL 1 6.941 3.758 -1.503 1.00 0.00 H HETATM 64 H12 UNL 1 5.828 3.295 -0.193 1.00 0.00 H HETATM 65 H13 UNL 1 5.577 2.414 -2.949 1.00 0.00 H HETATM 66 H14 UNL 1 4.241 -0.697 -2.496 1.00 0.00 H HETATM 67 H15 UNL 1 4.953 0.577 -4.114 1.00 0.00 H HETATM 68 H16 UNL 1 0.881 1.952 -2.225 1.00 0.00 H HETATM 69 H17 UNL 1 2.424 2.463 -1.348 1.00 0.00 H HETATM 70 H18 UNL 1 2.393 2.347 -3.167 1.00 0.00 H HETATM 71 H19 UNL 1 2.300 -0.054 -4.215 1.00 0.00 H HETATM 72 H20 UNL 1 0.700 0.139 -3.316 1.00 0.00 H HETATM 73 H21 UNL 1 1.721 -1.352 -3.092 1.00 0.00 H HETATM 74 H22 UNL 1 2.550 0.282 0.008 1.00 0.00 H HETATM 75 H23 UNL 1 2.142 -1.233 -0.841 1.00 0.00 H HETATM 76 H24 UNL 1 -0.076 -2.720 1.130 1.00 0.00 H HETATM 77 H25 UNL 1 -2.505 -0.767 3.698 1.00 0.00 H HETATM 78 H26 UNL 1 -3.810 -2.018 0.872 1.00 0.00 H HETATM 79 H27 UNL 1 -3.847 -1.878 2.639 1.00 0.00 H HETATM 80 H28 UNL 1 -5.842 -3.068 1.754 1.00 0.00 H HETATM 81 H29 UNL 1 -8.396 -2.335 2.865 1.00 0.00 H HETATM 82 H30 UNL 1 -7.140 1.040 3.218 1.00 0.00 H HETATM 83 H31 UNL 1 -11.303 3.875 2.228 1.00 0.00 H HETATM 84 H32 UNL 1 -12.814 3.193 2.873 1.00 0.00 H HETATM 85 H33 UNL 1 -12.859 -1.056 0.968 1.00 0.00 H HETATM 86 H34 UNL 1 -8.626 -1.347 0.205 1.00 0.00 H HETATM 87 H35 UNL 1 -7.582 -3.585 -0.262 1.00 0.00 H HETATM 88 H36 UNL 1 -6.411 -0.474 0.253 1.00 0.00 H HETATM 89 H37 UNL 1 -6.361 -1.139 -4.037 1.00 0.00 H HETATM 90 H38 UNL 1 -6.083 1.035 -1.618 1.00 0.00 H CONECT 1 2 2 53 54 CONECT 2 3 55 CONECT 3 4 4 5 CONECT 5 6 CONECT 6 7 56 57 CONECT 7 8 58 59 CONECT 8 9 60 CONECT 9 10 10 11 CONECT 11 12 61 62 CONECT 12 13 63 64 CONECT 13 14 65 CONECT 14 15 15 16 CONECT 16 17 18 66 CONECT 17 67 CONECT 18 19 20 21 CONECT 19 68 69 70 CONECT 20 71 72 73 CONECT 21 22 74 75 CONECT 22 23 CONECT 23 24 24 25 26 CONECT 25 76 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 77 CONECT 30 31 CONECT 31 32 78 79 CONECT 32 33 47 80 CONECT 33 34 CONECT 34 35 45 81 CONECT 35 36 44 CONECT 36 37 37 82 CONECT 37 38 CONECT 38 39 39 44 CONECT 39 40 41 CONECT 40 83 84 CONECT 41 42 42 CONECT 42 43 85 CONECT 43 44 44 CONECT 45 46 47 86 CONECT 46 87 CONECT 47 48 88 CONECT 48 49 CONECT 49 50 50 51 52 CONECT 51 89 CONECT 52 90 END