COMPND HMDB0000887 HETATM 1 C1 UNL 1 -2.998 -2.205 0.753 1.00 0.00 C HETATM 2 C2 UNL 1 -1.996 -2.196 -0.266 1.00 0.00 C HETATM 3 C3 UNL 1 -1.789 -2.528 -1.694 1.00 0.00 C HETATM 4 C4 UNL 1 -3.064 -2.819 -2.420 1.00 0.00 C HETATM 5 C5 UNL 1 -3.936 -1.651 -2.628 1.00 0.00 C HETATM 6 C6 UNL 1 -5.201 -1.975 -3.340 1.00 0.00 C HETATM 7 O1 UNL 1 -6.315 -1.152 -3.223 1.00 0.00 O HETATM 8 O2 UNL 1 -5.456 -3.160 -3.710 1.00 0.00 O HETATM 9 C7 UNL 1 -1.086 -1.409 -2.141 1.00 0.00 C HETATM 10 C8 UNL 1 -0.581 -0.665 -3.176 1.00 0.00 C HETATM 11 C9 UNL 1 0.091 0.578 -2.436 1.00 0.00 C HETATM 12 N1 UNL 1 0.548 0.199 -1.368 1.00 0.00 N1+ HETATM 13 C10 UNL 1 -0.131 0.840 -0.225 1.00 0.00 C HETATM 14 C11 UNL 1 -0.159 0.313 1.046 1.00 0.00 C HETATM 15 C12 UNL 1 0.578 -1.136 1.486 1.00 0.00 C HETATM 16 C13 UNL 1 0.481 -2.020 2.590 1.00 0.00 C HETATM 17 C14 UNL 1 0.046 -1.516 3.895 1.00 0.00 C HETATM 18 C15 UNL 1 1.569 -2.915 2.282 1.00 0.00 C HETATM 19 C16 UNL 1 2.204 -3.768 3.200 1.00 0.00 C HETATM 20 C17 UNL 1 1.708 -3.867 4.436 1.00 0.00 C HETATM 21 C18 UNL 1 2.297 -2.532 1.118 1.00 0.00 C HETATM 22 C19 UNL 1 3.658 -1.669 0.856 1.00 0.00 C HETATM 23 C20 UNL 1 3.258 -0.396 1.126 1.00 0.00 C HETATM 24 C21 UNL 1 3.114 1.069 1.356 1.00 0.00 C HETATM 25 C22 UNL 1 4.173 1.574 2.293 1.00 0.00 C HETATM 26 C23 UNL 1 1.794 1.009 2.097 1.00 0.00 C HETATM 27 C24 UNL 1 1.215 2.195 2.559 1.00 0.00 C HETATM 28 C25 UNL 1 0.220 2.456 3.245 1.00 0.00 C HETATM 29 C26 UNL 1 1.121 0.099 1.051 1.00 0.00 C HETATM 30 N2 UNL 1 2.090 -0.283 0.155 1.00 0.00 N1+ HETATM 31 FE1 UNL 1 1.634 -1.239 -1.180 1.00 0.00 FE HETATM 32 CL1 UNL 1 2.598 -1.781 -2.130 1.00 0.00 CL HETATM 33 N3 UNL 1 -0.046 -1.615 -1.243 1.00 0.00 N HETATM 34 C27 UNL 1 -0.794 -1.463 -0.050 1.00 0.00 C HETATM 35 C28 UNL 1 -0.284 -0.720 0.865 1.00 0.00 C HETATM 36 N4 UNL 1 1.348 -1.849 0.505 1.00 0.00 N HETATM 37 C29 UNL 1 -0.573 2.148 -0.759 1.00 0.00 C HETATM 38 C30 UNL 1 -1.487 2.957 -0.000 1.00 0.00 C HETATM 39 C31 UNL 1 -0.425 1.949 -2.087 1.00 0.00 C HETATM 40 C32 UNL 1 -0.873 2.792 -3.130 1.00 0.00 C HETATM 41 C33 UNL 1 -1.565 4.051 -2.839 1.00 0.00 C HETATM 42 C34 UNL 1 -1.885 4.688 -4.174 1.00 0.00 C HETATM 43 O3 UNL 1 -3.020 5.513 -4.274 1.00 0.00 O HETATM 44 O4 UNL 1 -1.553 4.120 -5.240 1.00 0.00 O HETATM 45 H1 UNL 1 -3.121 -1.180 1.148 1.00 0.00 H HETATM 46 H2 UNL 1 -3.871 -2.633 0.315 1.00 0.00 H HETATM 47 H3 UNL 1 -2.629 -2.928 1.508 1.00 0.00 H HETATM 48 H4 UNL 1 -3.464 -3.644 -1.854 1.00 0.00 H HETATM 49 H5 UNL 1 -2.681 -3.254 -3.387 1.00 0.00 H HETATM 50 H6 UNL 1 -4.258 -1.284 -1.608 1.00 0.00 H HETATM 51 H7 UNL 1 -3.447 -0.880 -3.208 1.00 0.00 H HETATM 52 H8 UNL 1 -6.412 -0.393 -2.562 1.00 0.00 H HETATM 53 H9 UNL 1 -1.374 -0.387 -3.898 1.00 0.00 H HETATM 54 H10 UNL 1 -0.906 0.748 1.752 1.00 0.00 H HETATM 55 H11 UNL 1 0.866 -1.621 4.599 1.00 0.00 H HETATM 56 H12 UNL 1 -0.827 -2.131 4.126 1.00 0.00 H HETATM 57 H13 UNL 1 -0.259 -0.493 3.884 1.00 0.00 H HETATM 58 H14 UNL 1 2.459 -4.756 2.753 1.00 0.00 H HETATM 59 H15 UNL 1 2.292 -4.560 5.056 1.00 0.00 H HETATM 60 H16 UNL 1 0.614 -3.969 4.430 1.00 0.00 H HETATM 61 H17 UNL 1 4.436 -1.927 1.677 1.00 0.00 H HETATM 62 H18 UNL 1 4.683 2.328 1.654 1.00 0.00 H HETATM 63 H19 UNL 1 3.742 2.014 3.195 1.00 0.00 H HETATM 64 H20 UNL 1 4.889 0.837 2.575 1.00 0.00 H HETATM 65 H21 UNL 1 1.484 3.084 1.866 1.00 0.00 H HETATM 66 H22 UNL 1 -0.456 1.760 3.660 1.00 0.00 H HETATM 67 H23 UNL 1 0.247 3.425 3.776 1.00 0.00 H HETATM 68 H24 UNL 1 -1.091 -0.587 1.741 1.00 0.00 H HETATM 69 H25 UNL 1 -1.480 2.684 1.054 1.00 0.00 H HETATM 70 H26 UNL 1 -2.479 2.676 -0.400 1.00 0.00 H HETATM 71 H27 UNL 1 -1.320 4.014 -0.208 1.00 0.00 H HETATM 72 H28 UNL 1 0.064 3.055 -3.724 1.00 0.00 H HETATM 73 H29 UNL 1 -1.461 2.219 -3.902 1.00 0.00 H HETATM 74 H30 UNL 1 -2.486 4.025 -2.271 1.00 0.00 H HETATM 75 H31 UNL 1 -0.865 4.790 -2.378 1.00 0.00 H HETATM 76 H32 UNL 1 -3.894 4.978 -4.365 1.00 0.00 H CONECT 1 2 45 46 47 CONECT 2 3 3 34 CONECT 3 4 9 CONECT 4 5 48 49 CONECT 5 6 50 51 CONECT 6 7 8 8 CONECT 7 52 CONECT 9 10 10 33 CONECT 10 11 53 CONECT 11 12 12 39 CONECT 12 13 31 CONECT 13 14 14 37 CONECT 14 15 54 CONECT 15 16 16 36 CONECT 16 17 18 CONECT 17 55 56 57 CONECT 18 19 21 21 CONECT 19 20 20 58 CONECT 20 59 60 CONECT 21 22 36 CONECT 22 23 23 61 CONECT 23 24 30 CONECT 24 25 26 26 CONECT 25 62 63 64 CONECT 26 27 29 CONECT 27 28 28 65 CONECT 28 66 67 CONECT 29 30 30 35 CONECT 30 31 CONECT 31 32 33 36 CONECT 33 34 CONECT 34 35 35 CONECT 35 68 CONECT 37 38 39 39 CONECT 38 69 70 71 CONECT 39 40 CONECT 40 41 72 73 CONECT 41 42 74 75 CONECT 42 43 44 44 CONECT 43 76 END