CHARGE 3.00 ( -1 ) Formula: H38 C37 N5 O6 S1 Fe1 ATOM 1 C1 MOL 1 2.070 -0.140 -1.043 -0.102660 CD ATOM 2 N1 MOL 1 0.073 -1.513 -0.856 -0.063559 NB ATOM 3 O1 MOL 1 6.486 -2.949 -0.771 -0.690780 O ATOM 4 C2 MOL 1 -1.427 -3.372 -0.835 -0.119497 CD ATOM 5 N2 MOL 1 -2.814 -1.429 -0.492 -0.123896 NB ATOM 6 O2 MOL 1 6.104 -3.949 1.080 -0.631365 OH ATOM 7 C3 MOL 1 -4.651 0.086 -0.128 -0.135085 CD ATOM 8 N3 MOL 1 -2.709 1.417 -0.544 -0.191506 NB ATOM 9 O3 MOL 1 6.791 3.203 0.433 -0.681386 O ATOM 10 C4 MOL 1 -1.201 3.254 -0.988 -0.109104 CD ATOM 11 N4 MOL 1 0.184 1.345 -0.910 -0.072313 NB ATOM 12 O4 MOL 1 6.637 2.427 -1.531 -0.656762 OH ATOM 13 C5 MOL 1 1.422 -1.372 -1.005 -0.030542 CC ATOM 14 C6 MOL 1 2.031 -2.607 -1.110 -0.055463 C* ATOM 15 C7 MOL 1 1.039 -3.538 -1.025 -0.015314 C* ATOM 16 C8 MOL 1 -0.156 -2.827 -0.866 -0.081657 CC ATOM 17 C9 MOL 1 1.223 -5.130 -1.081 -0.065959 CT ATOM 18 C10 MOL 1 3.522 -2.859 -1.265 -0.040972 CT ATOM 19 C11 MOL 1 4.207 -2.986 0.114 0.050045 CT ATOM 20 C12 MOL 1 5.685 -3.296 0.127 0.738995 C ATOM 21 C13 MOL 1 -2.684 -2.778 -0.572 -0.012519 CC ATOM 22 C14 MOL 1 -3.946 -3.432 -0.384 0.020088 C* ATOM 23 C15 MOL 1 -4.872 -2.396 -0.199 0.010962 C* ATOM 24 C16 MOL 1 -4.119 -1.188 -0.275 -0.025908 CC ATOM 25 C17 MOL 1 -4.205 -4.945 -0.392 -0.075312 CT ATOM 26 C18 MOL 1 -6.300 -2.449 0.028 -0.116791 CD ATOM 27 C19 MOL 1 -7.214 -3.555 0.313 -0.572148 CM ATOM 28 C20 MOL 1 -4.006 1.305 -0.245 0.011530 CC ATOM 29 C21 MOL 1 -4.615 2.527 -0.174 0.040105 C* ATOM 30 C22 MOL 1 -3.658 3.462 -0.453 -0.005940 C* ATOM 31 C23 MOL 1 -2.475 2.748 -0.681 0.041552 CC ATOM 32 C24 MOL 1 -6.105 2.786 0.164 -0.015823 CT ATOM 33 C25 MOL 1 -3.720 4.832 -0.528 -0.085595 CD ATOM 34 C26 MOL 1 -3.855 5.790 0.474 -0.469173 CM ATOM 35 C27 MOL 1 0.006 2.638 -1.030 -0.055559 CC ATOM 36 C28 MOL 1 1.224 3.261 -1.296 0.066001 C* ATOM 37 C29 MOL 1 2.171 2.292 -1.329 -0.062306 C* ATOM 38 C30 MOL 1 1.483 1.112 -1.090 -0.122922 CC ATOM 39 C31 MOL 1 1.506 4.788 -1.544 -0.108249 CT ATOM 40 C32 MOL 1 3.668 2.420 -1.586 -0.045160 CT ATOM 41 C33 MOL 1 4.529 2.602 -0.251 0.015262 CT ATOM 42 C34 MOL 1 6.090 2.751 -0.445 0.783443 C ATOM 43 Fe1 MOL 1 -1.298 -0.050 -0.556 0.363185 DU ATOM 44 H1 MOL 1 3.066 -0.225 -1.034 0.193987 HA ATOM 45 H2 MOL 1 -1.559 -4.346 -1.020 0.127889 HA ATOM 46 H3 MOL 1 -5.620 0.201 0.092 0.153783 HA ATOM 47 H4 MOL 1 -1.272 4.230 -1.198 0.111861 HA ATOM 48 H5 MOL 1 0.893 -5.534 -0.228 0.037354 HC ATOM 49 H6 MOL 1 2.191 -5.350 -1.203 0.037354 HC ATOM 50 H7 MOL 1 0.699 -5.500 -1.849 0.037354 HC ATOM 51 H8 MOL 1 3.939 -2.098 -1.763 0.021235 HC ATOM 52 H9 MOL 1 3.666 -3.708 -1.774 0.021235 HC ATOM 53 H10 MOL 1 3.770 -3.718 0.637 0.026049 HC ATOM 54 H11 MOL 1 4.118 -2.123 0.610 0.026049 HC ATOM 55 H12 MOL 1 7.089 -4.091 0.981 0.472981 HO ATOM 56 H13 MOL 1 -3.938 -5.325 -1.278 0.038386 HC ATOM 57 H14 MOL 1 -5.178 -5.118 -0.236 0.038386 HC ATOM 58 H15 MOL 1 -3.670 -5.380 0.332 0.038386 HC ATOM 59 H16 MOL 1 -6.842 -1.609 0.003 0.151001 HA ATOM 60 H17 MOL 1 -6.862 -4.489 0.379 0.217080 HA ATOM 61 H18 MOL 1 -8.190 -3.377 0.440 0.217080 HA ATOM 62 H19 MOL 1 -6.684 2.331 -0.511 0.012378 HC ATOM 63 H20 MOL 1 -6.284 3.769 0.147 0.012378 HC ATOM 64 H21 MOL 1 -6.308 2.426 1.075 0.012378 HC ATOM 65 H22 MOL 1 -3.665 5.288 -1.418 0.101995 HA ATOM 66 H23 MOL 1 -3.924 5.506 1.431 0.197233 HA ATOM 67 H24 MOL 1 -3.883 6.761 0.238 0.197233 HA ATOM 68 H25 MOL 1 0.987 5.098 -2.341 0.042182 HC ATOM 69 H26 MOL 1 2.483 4.924 -1.709 0.042182 HC ATOM 70 H27 MOL 1 1.227 5.314 -0.740 0.042182 HC ATOM 71 H28 MOL 1 3.841 3.216 -2.166 0.029423 HC ATOM 72 H29 MOL 1 3.999 1.596 -2.046 0.029423 HC ATOM 73 H30 MOL 1 4.384 1.816 0.350 0.017915 HC ATOM 74 H31 MOL 1 4.243 3.438 0.219 0.017915 HC ATOM 75 H32 MOL 1 7.622 2.589 -1.470 0.475215 HO ATOM 76 N5 MOL 1 2.559 -0.960 2.956 -0.987165 NT ATOM 77 C35 MOL 1 1.474 -0.058 2.587 0.165583 CT ATOM 78 C36 MOL 1 1.169 1.022 3.623 0.707440 C ATOM 79 O5 MOL 1 0.776 0.699 4.719 -0.525932 O ATOM 80 C37 MOL 1 0.203 -0.870 2.356 -0.095218 CT ATOM 81 S1 MOL 1 -1.181 0.093 1.809 -0.692243 DU ATOM 82 O6 MOL 1 1.347 2.404 3.299 -0.647711 OH ATOM 83 H33 MOL 1 2.372 -1.952 2.975 0.351597 H ATOM 84 H34 MOL 1 1.719 0.476 1.668 0.085934 H1 ATOM 85 H35 MOL 1 0.368 -1.626 1.587 0.091781 H1 ATOM 86 H36 MOL 1 -0.112 -1.356 3.279 0.091781 H1 ATOM 87 H37 MOL 1 1.836 2.480 2.476 0.405129 HO ATOM 88 H38 MOL 1 2.867 -0.696 3.881 0.351597 H BOND 1 1 13 -1 C1 C5 BOND 2 1 38 -1 C1 C30 BOND 3 1 44 1 C1 H1 BOND 4 2 13 -1 N1 C5 BOND 5 2 16 -1 N1 C8 BOND 6 3 20 2 O1 C12 BOND 7 4 16 -1 C2 C8 BOND 8 4 21 -1 C2 C13 BOND 9 4 45 1 C2 H2 BOND 10 5 21 -1 N2 C13 BOND 11 5 24 -1 N2 C16 BOND 12 6 20 1 O2 C12 BOND 13 6 55 1 O2 H12 BOND 14 7 24 -1 C3 C16 BOND 15 7 28 -1 C3 C20 BOND 16 7 46 1 C3 H3 BOND 17 8 28 -1 N3 C20 BOND 18 8 31 -1 N3 C23 BOND 19 9 42 2 O3 C34 BOND 20 10 31 -1 C4 C23 BOND 21 10 35 -1 C4 C27 BOND 22 10 47 1 C4 H4 BOND 23 11 35 -1 N4 C27 BOND 24 11 38 -1 N4 C30 BOND 25 12 42 1 O4 C34 BOND 26 12 75 1 O4 H32 BOND 27 13 14 -1 C5 C6 BOND 28 14 15 -1 C6 C7 BOND 29 14 18 1 C6 C10 BOND 30 15 16 -1 C7 C8 BOND 31 15 17 1 C7 C9 BOND 32 17 48 1 C9 H5 BOND 33 17 49 1 C9 H6 BOND 34 17 50 1 C9 H7 BOND 35 18 19 1 C10 C11 BOND 36 18 51 1 C10 H8 BOND 37 18 52 1 C10 H9 BOND 38 19 20 1 C11 C12 BOND 39 19 53 1 C11 H10 BOND 40 19 54 1 C11 H11 BOND 41 21 22 -1 C13 C14 BOND 42 22 23 -1 C14 C15 BOND 43 22 25 1 C14 C17 BOND 44 23 24 -1 C15 C16 BOND 45 23 26 1 C15 C18 BOND 46 25 56 1 C17 H13 BOND 47 25 57 1 C17 H14 BOND 48 25 58 1 C17 H15 BOND 49 26 27 2 C18 C19 BOND 50 26 59 1 C18 H16 BOND 51 27 60 1 C19 H17 BOND 52 27 61 1 C19 H18 BOND 53 28 29 -1 C20 C21 BOND 54 29 30 -1 C21 C22 BOND 55 29 32 1 C21 C24 BOND 56 30 31 -1 C22 C23 BOND 57 30 33 1 C22 C25 BOND 58 32 62 1 C24 H19 BOND 59 32 63 1 C24 H20 BOND 60 32 64 1 C24 H21 BOND 61 33 34 2 C25 C26 BOND 62 33 65 1 C25 H22 BOND 63 34 66 1 C26 H23 BOND 64 34 67 1 C26 H24 BOND 65 35 36 -1 C27 C28 BOND 66 36 37 -1 C28 C29 BOND 67 36 39 1 C28 C31 BOND 68 37 38 -1 C29 C30 BOND 69 37 40 1 C29 C32 BOND 70 39 68 1 C31 H25 BOND 71 39 69 1 C31 H26 BOND 72 39 70 1 C31 H27 BOND 73 40 41 1 C32 C33 BOND 74 40 71 1 C32 H28 BOND 75 40 72 1 C32 H29 BOND 76 41 42 1 C33 C34 BOND 77 41 73 1 C33 H30 BOND 78 41 74 1 C33 H31 BOND 79 76 77 1 N5 C35 BOND 80 76 83 1 N5 H33 BOND 81 76 88 1 N5 H38 BOND 82 77 78 1 C35 C36 BOND 83 77 80 1 C35 C37 BOND 84 77 84 1 C35 H34 BOND 85 78 79 2 C36 O5 BOND 86 78 82 1 C36 O6 BOND 87 80 81 1 C37 S1 BOND 88 80 85 1 C37 H35 BOND 89 80 86 1 C37 H36 BOND 90 82 87 1 O6 H37