data_HAS
# 
_chem_comp.id                                    HAS 
_chem_comp.name                                  HEME-AS 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C54 H64 Fe N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-03-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        920.954 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HAS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1EHK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
HAS FE   FE    FE 0 0 N N N 87.367 26.378 0.633   ? ? ? FE   HAS 1   
HAS CHA  CHA   C  0 1 Y N N 84.592 28.028 1.656   ? ? ? CHA  HAS 2   
HAS CHB  CHB   C  0 1 Y N N 88.149 28.970 -1.414  ? ? ? CHB  HAS 3   
HAS CHC  CHC   C  0 1 Y N N 90.243 24.822 -0.268  ? ? ? CHC  HAS 4   
HAS CHD  CHD   C  0 1 Y N N 86.793 23.983 2.965   ? ? ? CHD  HAS 5   
HAS NA   "N A" N  0 1 Y N N 85.957 26.040 1.961   ? ? ? NA   HAS 6   
HAS C1A  C1A   C  0 1 Y N N 84.859 26.820 2.246   ? ? ? C1A  HAS 7   
HAS C2A  C2A   C  0 1 Y N N 84.072 26.268 3.320   ? ? ? C2A  HAS 8   
HAS C3A  C3A   C  0 1 Y N N 84.701 25.144 3.714   ? ? ? C3A  HAS 9   
HAS C4A  C4A   C  0 1 Y N N 85.866 24.999 2.859   ? ? ? C4A  HAS 10  
HAS CMA  CMA   C  0 1 N N N 84.300 24.247 4.876   ? ? ? CMA  HAS 11  
HAS OMD  OMD   O  0 1 N N N 87.360 31.957 -1.748  ? ? ? OMD  HAS 12  
HAS CAA  CAA   C  0 1 N N N 82.777 26.843 3.880   ? ? ? CAA  HAS 13  
HAS CBA  CBA   C  0 1 N N N 82.965 27.637 5.175   ? ? ? CBA  HAS 14  
HAS CGA  CGA   C  0 1 N N N 81.653 28.183 5.706   ? ? ? CGA  HAS 15  
HAS O1A  O1A   O  0 1 N N N 80.964 27.455 6.438   ? ? ? O1A  HAS 16  
HAS O2A  O2A   O  0 1 N N N 81.288 29.327 5.370   ? ? ? O2A  HAS 17  
HAS NB   "N B" N  0 1 Y N N 88.832 26.771 -0.624  ? ? ? NB   HAS 18  
HAS C1B  C1B   C  0 1 Y N N 88.993 27.887 -1.418  ? ? ? C1B  HAS 19  
HAS C2B  C2B   C  0 1 N N N 90.180 27.787 -2.239  ? ? ? C2B  HAS 20  
HAS C3B  C3B   C  0 1 N N N 90.755 26.608 -1.952  ? ? ? C3B  HAS 21  
HAS C4B  C4B   C  0 1 Y N N 89.928 25.988 -0.927  ? ? ? C4B  HAS 22  
HAS CMB  CMB   C  0 1 N N N 90.712 28.816 -3.223  ? ? ? CMB  HAS 23  
HAS NC   "N C" N  0 1 Y N N 88.323 24.770 1.234   ? ? ? NC   HAS 24  
HAS C1C  C1C   C  0 1 Y N N 89.509 24.262 0.753   ? ? ? C1C  HAS 25  
HAS C2C  C2C   C  0 1 Y N N 89.881 23.052 1.439   ? ? ? C2C  HAS 26  
HAS C3C  C3C   C  0 1 Y N N 88.904 22.797 2.337   ? ? ? C3C  HAS 27  
HAS C4C  C4C   C  0 1 Y N N 87.943 23.871 2.207   ? ? ? C4C  HAS 28  
HAS CMC  CMC   C  0 1 N N N 91.162 22.261 1.227   ? ? ? CMC  HAS 29  
HAS CAC  CAC   C  0 1 N N N 88.810 21.714 3.197   ? ? ? CAC  HAS 30  
HAS CBC  CBC   C  0 1 N N N 89.911 20.942 3.591   ? ? ? CBC  HAS 31  
HAS ND   "N D" N  0 1 Y N N 86.543 28.109 0.202   ? ? ? ND   HAS 32  
HAS C1D  C1D   C  0 1 Y N N 87.009 29.087 -0.650  ? ? ? C1D  HAS 33  
HAS C2D  C2D   C  0 1 N N N 86.135 30.239 -0.654  ? ? ? C2D  HAS 34  
HAS C3D  C3D   C  0 1 N N N 85.125 29.954 0.188   ? ? ? C3D  HAS 35  
HAS C4D  C4D   C  0 1 Y N N 85.381 28.639 0.711   ? ? ? C4D  HAS 36  
HAS CMD  CMD   C  0 1 N N N 86.300 31.480 -1.407  ? ? ? CMD  HAS 37  
HAS CAD  CAD   C  0 1 N N N 83.947 30.852 0.535   ? ? ? CAD  HAS 38  
HAS CBD  CBD   C  0 1 N N N 82.683 30.478 -0.231  ? ? ? CBD  HAS 39  
HAS CGD  CGD   C  0 1 N N N 81.493 31.324 0.171   ? ? ? CGD  HAS 40  
HAS O1D  O1D   O  0 1 N N N 80.931 32.015 -0.697  ? ? ? O1D  HAS 41  
HAS O2D  O2D   O  0 1 N N N 81.113 31.297 1.353   ? ? ? O2D  HAS 42  
HAS C11  C11   C  0 1 N N S 91.986 26.049 -2.655  ? ? ? C11  HAS 43  
HAS O11  O11   O  0 1 N N N 93.041 25.803 -1.721  ? ? ? O11  HAS 44  
HAS C12  C12   C  0 1 N N N 91.686 24.782 -3.474  ? ? ? C12  HAS 45  
HAS C13  C13   C  0 1 N N N 92.816 24.341 -4.399  ? ? ? C13  HAS 46  
HAS C14  C14   C  0 1 N N N 92.563 22.991 -5.088  ? ? ? C14  HAS 47  
HAS C15  C15   C  0 1 N N N 93.245 22.566 -6.238  ? ? ? C15  HAS 48  
HAS C16  C16   C  0 1 N N N 92.932 21.214 -6.858  ? ? ? C16  HAS 49  
HAS C17  C17   C  0 1 N N N 94.095 20.237 -6.726  ? ? ? C17  HAS 50  
HAS C18  C18   C  0 1 N N N 93.686 18.804 -7.077  ? ? ? C18  HAS 51  
HAS C19  C19   C  0 1 N N N 94.369 17.673 -6.621  ? ? ? C19  HAS 52  
HAS C20  C20   C  0 1 N N N 93.893 16.283 -7.011  ? ? ? C20  HAS 53  
HAS C21  C21   C  0 1 N N N 94.918 15.546 -7.871  ? ? ? C21  HAS 54  
HAS C22  C22   C  0 1 N N N 94.653 14.038 -7.927  ? ? ? C22  HAS 55  
HAS C23  C23   C  0 1 N N N 95.691 13.102 -8.011  ? ? ? C23  HAS 56  
HAS C24  C24   C  0 1 N N N 95.380 11.615 -8.041  ? ? ? C24  HAS 57  
HAS C25  C25   C  0 1 N N N 97.152 13.522 -8.026  ? ? ? C25  HAS 58  
HAS C26  C26   C  0 1 N N N 94.292 23.424 -6.928  ? ? ? C26  HAS 59  
HAS C27  C27   C  0 1 N N N 95.565 17.779 -5.686  ? ? ? C27  HAS 60  
HAS C28  C28   C  0 1 N N N 95.164 11.072 -9.438  ? ? ? C28  HAS 61  
HAS C29  C29   C  0 1 N N N 94.696 9.611  -9.425  ? ? ? C29  HAS 62  
HAS C30  C30   C  0 1 N N N 94.408 8.874  -10.580 ? ? ? C30  HAS 63  
HAS C31  C31   C  0 1 N N N 93.944 7.430  -10.496 ? ? ? C31  HAS 64  
HAS C32  C32   C  0 1 N N N 94.545 9.475  -11.969 ? ? ? C32  HAS 65  
HAS HHA  HHA   H  0 1 N N N 83.670 28.549 1.965   ? ? ? HHA  HAS 66  
HAS HHB  HHB   H  0 1 N N N 88.383 29.793 -2.109  ? ? ? HHB  HAS 67  
HAS HHC  HHC   H  0 1 N N N 91.158 24.293 -0.583  ? ? ? HHC  HAS 68  
HAS HHD  HHD   H  0 1 N N N 86.570 23.170 3.676   ? ? ? HHD  HAS 69  
HAS HMA1 1HMA  H  0 0 N N N 84.820 23.316 5.202   ? ? ? HMA1 HAS 70  
HAS HMA2 2HMA  H  0 0 N N N 84.243 24.905 5.774   ? ? ? HMA2 HAS 71  
HAS HMA3 3HMA  H  0 0 N N N 83.235 23.964 4.700   ? ? ? HMA3 HAS 72  
HAS HAA1 1HAA  H  0 0 N N N 82.256 27.461 3.111   ? ? ? HAA1 HAS 73  
HAS HAA2 2HAA  H  0 0 N N N 82.017 26.038 4.018   ? ? ? HAA2 HAS 74  
HAS HBA1 1HBA  H  0 0 N N N 83.492 27.030 5.947   ? ? ? HBA1 HAS 75  
HAS HBA2 2HBA  H  0 0 N N N 83.717 28.449 5.044   ? ? ? HBA2 HAS 76  
HAS H2A  H2A   H  0 1 N N N 80.466 29.668 5.702   ? ? ? H2A  HAS 77  
HAS HMB1 1HMB  H  0 0 N N N 91.626 28.738 -3.855  ? ? ? HMB1 HAS 78  
HAS HMB2 2HMB  H  0 0 N N N 89.872 29.031 -3.924  ? ? ? HMB2 HAS 79  
HAS HMB3 3HMB  H  0 0 N N N 90.818 29.764 -2.646  ? ? ? HMB3 HAS 80  
HAS HMC1 1HMC  H  0 0 N N N 91.450 21.324 1.758   ? ? ? HMC1 HAS 81  
HAS HMC2 2HMC  H  0 0 N N N 91.213 22.033 0.136   ? ? ? HMC2 HAS 82  
HAS HMC3 3HMC  H  0 0 N N N 92.002 22.978 1.376   ? ? ? HMC3 HAS 83  
HAS HAC  HAC   H  0 1 N N N 87.811 21.454 3.586   ? ? ? HAC  HAS 84  
HAS HBC1 1HBC  H  0 0 N N N 90.909 21.201 3.201   ? ? ? HBC1 HAS 85  
HAS HBC2 2HBC  H  0 0 N N N 89.836 20.080 4.275   ? ? ? HBC2 HAS 86  
HAS HMD  HMD   H  0 1 N N N 85.508 32.155 -1.771  ? ? ? HMD  HAS 87  
HAS HAD1 1HAD  H  0 0 N N N 83.761 30.863 1.634   ? ? ? HAD1 HAS 88  
HAS HAD2 2HAD  H  0 0 N N N 84.203 31.926 0.385   ? ? ? HAD2 HAS 89  
HAS HBD1 1HBD  H  0 0 N N N 82.852 30.520 -1.332  ? ? ? HBD1 HAS 90  
HAS HBD2 2HBD  H  0 0 N N N 82.456 29.391 -0.127  ? ? ? HBD2 HAS 91  
HAS H2D  H2D   H  0 1 N N N 80.366 31.827 1.605   ? ? ? H2D  HAS 92  
HAS H11  H11   H  0 1 N N N 92.315 26.830 -3.378  ? ? ? H11  HAS 93  
HAS HO1  HO1   H  0 1 N N N 93.808 25.454 -2.159  ? ? ? HO1  HAS 94  
HAS H121 1H12  H  0 0 N N N 91.389 23.945 -2.799  ? ? ? H121 HAS 95  
HAS H122 2H12  H  0 0 N N N 90.740 24.908 -4.050  ? ? ? H122 HAS 96  
HAS H131 1H13  H  0 0 N N N 93.036 25.131 -5.153  ? ? ? H131 HAS 97  
HAS H132 2H13  H  0 0 N N N 93.787 24.326 -3.852  ? ? ? H132 HAS 98  
HAS H14  H14   H  0 1 N N N 91.823 22.258 -4.723  ? ? ? H14  HAS 99  
HAS H161 1H16  H  0 0 N N N 91.994 20.784 -6.435  ? ? ? H161 HAS 100 
HAS H162 2H16  H  0 0 N N N 92.614 21.321 -7.921  ? ? ? H162 HAS 101 
HAS H171 1H17  H  0 0 N N N 94.970 20.567 -7.332  ? ? ? H171 HAS 102 
HAS H172 2H17  H  0 0 N N N 94.553 20.289 -5.710  ? ? ? H172 HAS 103 
HAS H18  H18   H  0 1 N N N 92.820 18.564 -7.716  ? ? ? H18  HAS 104 
HAS H201 1H20  H  0 0 N N N 93.613 15.684 -6.112  ? ? ? H201 HAS 105 
HAS H202 2H20  H  0 0 N N N 92.898 16.322 -7.512  ? ? ? H202 HAS 106 
HAS H211 1H21  H  0 0 N N N 94.973 15.983 -8.895  ? ? ? H211 HAS 107 
HAS H212 2H21  H  0 0 N N N 95.957 15.759 -7.530  ? ? ? H212 HAS 108 
HAS H22  H22   H  0 1 N N N 93.643 13.594 -7.905  ? ? ? H22  HAS 109 
HAS H241 1H24  H  0 0 N N N 96.170 11.035 -7.509  ? ? ? H241 HAS 110 
HAS H242 2H24  H  0 0 N N N 94.507 11.380 -7.387  ? ? ? H242 HAS 111 
HAS H251 1H25  H  0 0 N N N 97.978 12.776 -8.092  ? ? ? H251 HAS 112 
HAS H252 2H25  H  0 0 N N N 97.287 14.255 -8.854  ? ? ? H252 HAS 113 
HAS H253 3H25  H  0 0 N N N 97.334 14.152 -7.124  ? ? ? H253 HAS 114 
HAS H261 1H26  H  0 0 N N N 94.834 23.086 -7.842  ? ? ? H261 HAS 115 
HAS H262 2H26  H  0 0 N N N 93.822 24.408 -7.159  ? ? ? H262 HAS 116 
HAS H263 3H26  H  0 0 N N N 95.056 23.701 -6.165  ? ? ? H263 HAS 117 
HAS H271 1H27  H  0 0 N N N 96.109 16.876 -5.322  ? ? ? H271 HAS 118 
HAS H272 2H27  H  0 0 N N N 96.310 18.458 -6.161  ? ? ? H272 HAS 119 
HAS H273 3H27  H  0 0 N N N 95.248 18.368 -4.794  ? ? ? H273 HAS 120 
HAS H281 1H28  H  0 0 N N N 94.461 11.715 -10.017 ? ? ? H281 HAS 121 
HAS H282 2H28  H  0 0 N N N 96.077 11.197 -10.065 ? ? ? H282 HAS 122 
HAS H29  H29   H  0 1 N N N 94.552 9.034  -8.495  ? ? ? H29  HAS 123 
HAS H311 1H31  H  0 0 N N N 93.714 6.843  -11.415 ? ? ? H311 HAS 124 
HAS H312 2H31  H  0 0 N N N 94.695 6.860  -9.901  ? ? ? H312 HAS 125 
HAS H313 3H31  H  0 0 N N N 93.049 7.393  -9.831  ? ? ? H313 HAS 126 
HAS H321 1H32  H  0 0 N N N 94.315 8.888  -12.888 ? ? ? H321 HAS 127 
HAS H322 2H32  H  0 0 N N N 93.934 10.407 -11.998 ? ? ? H322 HAS 128 
HAS H323 3H32  H  0 0 N N N 95.582 9.872  -12.067 ? ? ? H323 HAS 129 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
HAS FE  NA   SING N N 1   
HAS FE  NB   SING N N 2   
HAS FE  NC   SING N N 3   
HAS FE  ND   SING N N 4   
HAS CHA C1A  DOUB Y N 5   
HAS CHA C4D  SING Y N 6   
HAS CHA HHA  SING N N 7   
HAS CHB C1D  DOUB Y N 8   
HAS CHB C1B  SING Y N 9   
HAS CHB HHB  SING N N 10  
HAS CHC C4B  DOUB Y N 11  
HAS CHC C1C  SING Y N 12  
HAS CHC HHC  SING N N 13  
HAS CHD C4C  SING Y N 14  
HAS CHD C4A  DOUB Y N 15  
HAS CHD HHD  SING N N 16  
HAS NA  C1A  SING Y N 17  
HAS NA  C4A  SING Y N 18  
HAS C1A C2A  SING Y N 19  
HAS C2A C3A  DOUB Y N 20  
HAS C2A CAA  SING N N 21  
HAS C3A C4A  SING Y N 22  
HAS C3A CMA  SING N N 23  
HAS CMA HMA1 SING N N 24  
HAS CMA HMA2 SING N N 25  
HAS CMA HMA3 SING N N 26  
HAS OMD CMD  DOUB N N 27  
HAS CAA CBA  SING N N 28  
HAS CAA HAA1 SING N N 29  
HAS CAA HAA2 SING N N 30  
HAS CBA CGA  SING N N 31  
HAS CBA HBA1 SING N N 32  
HAS CBA HBA2 SING N N 33  
HAS CGA O1A  DOUB N N 34  
HAS CGA O2A  SING N N 35  
HAS O2A H2A  SING N N 36  
HAS NB  C1B  DOUB Y N 37  
HAS NB  C4B  SING Y N 38  
HAS C1B C2B  SING N N 39  
HAS C2B C3B  DOUB N N 40  
HAS C2B CMB  SING N N 41  
HAS C3B C4B  SING N N 42  
HAS C3B C11  SING N N 43  
HAS CMB HMB1 SING N N 44  
HAS CMB HMB2 SING N N 45  
HAS CMB HMB3 SING N N 46  
HAS NC  C1C  SING Y N 47  
HAS NC  C4C  SING Y N 48  
HAS C1C C2C  DOUB Y N 49  
HAS C2C C3C  SING Y N 50  
HAS C2C CMC  SING N N 51  
HAS C3C C4C  DOUB Y N 52  
HAS C3C CAC  SING N N 53  
HAS CMC HMC1 SING N N 54  
HAS CMC HMC2 SING N N 55  
HAS CMC HMC3 SING N N 56  
HAS CAC CBC  DOUB N N 57  
HAS CAC HAC  SING N N 58  
HAS CBC HBC1 SING N N 59  
HAS CBC HBC2 SING N N 60  
HAS ND  C1D  SING Y N 61  
HAS ND  C4D  DOUB Y N 62  
HAS C1D C2D  SING N N 63  
HAS C2D C3D  DOUB N N 64  
HAS C2D CMD  SING N N 65  
HAS C3D C4D  SING N N 66  
HAS C3D CAD  SING N N 67  
HAS CMD HMD  SING N N 68  
HAS CAD CBD  SING N N 69  
HAS CAD HAD1 SING N N 70  
HAS CAD HAD2 SING N N 71  
HAS CBD CGD  SING N N 72  
HAS CBD HBD1 SING N N 73  
HAS CBD HBD2 SING N N 74  
HAS CGD O1D  DOUB N N 75  
HAS CGD O2D  SING N N 76  
HAS O2D H2D  SING N N 77  
HAS C11 O11  SING N N 78  
HAS C11 C12  SING N N 79  
HAS C11 H11  SING N N 80  
HAS O11 HO1  SING N N 81  
HAS C12 C13  SING N N 82  
HAS C12 H121 SING N N 83  
HAS C12 H122 SING N N 84  
HAS C13 C14  SING N N 85  
HAS C13 H131 SING N N 86  
HAS C13 H132 SING N N 87  
HAS C14 C15  DOUB N E 88  
HAS C14 H14  SING N N 89  
HAS C15 C16  SING N N 90  
HAS C15 C26  SING N N 91  
HAS C16 C17  SING N N 92  
HAS C16 H161 SING N N 93  
HAS C16 H162 SING N N 94  
HAS C17 C18  SING N N 95  
HAS C17 H171 SING N N 96  
HAS C17 H172 SING N N 97  
HAS C18 C19  DOUB N E 98  
HAS C18 H18  SING N N 99  
HAS C19 C20  SING N N 100 
HAS C19 C27  SING N N 101 
HAS C20 C21  SING N N 102 
HAS C20 H201 SING N N 103 
HAS C20 H202 SING N N 104 
HAS C21 C22  SING N N 105 
HAS C21 H211 SING N N 106 
HAS C21 H212 SING N N 107 
HAS C22 C23  DOUB N E 108 
HAS C22 H22  SING N N 109 
HAS C23 C24  SING N N 110 
HAS C23 C25  SING N N 111 
HAS C24 C28  SING N N 112 
HAS C24 H241 SING N N 113 
HAS C24 H242 SING N N 114 
HAS C25 H251 SING N N 115 
HAS C25 H252 SING N N 116 
HAS C25 H253 SING N N 117 
HAS C26 H261 SING N N 118 
HAS C26 H262 SING N N 119 
HAS C26 H263 SING N N 120 
HAS C27 H271 SING N N 121 
HAS C27 H272 SING N N 122 
HAS C27 H273 SING N N 123 
HAS C28 C29  SING N N 124 
HAS C28 H281 SING N N 125 
HAS C28 H282 SING N N 126 
HAS C29 C30  DOUB N N 127 
HAS C29 H29  SING N N 128 
HAS C30 C31  SING N N 129 
HAS C30 C32  SING N N 130 
HAS C31 H311 SING N N 131 
HAS C31 H312 SING N N 132 
HAS C31 H313 SING N N 133 
HAS C32 H321 SING N N 134 
HAS C32 H322 SING N N 135 
HAS C32 H323 SING N N 136 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
HAS InChI            InChI                1.02b 
;InChI=1/C54H66N4O6.Fe/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44;/h10,15,17,19,21,27-31,51,60H,1,11-14,16,18,20,22-26H2,2-9H3,(H4,55,56,57,58,59,61,62,63,64);/q;+2/p-2/b33-17+,34-19+,35-21+,43-27-,44-29-,45-28-,46-27-,47-30-,48-30-,49-28-,50-29-;/t51-;/m0./s1/fC54H64N4O6.Fe/h61,63H;/q-2;m/rC54H64FeN4O6/c1-10-39-36(7)44-29-50-54(51(61)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45-28-49-42(31-60)41(24-26-53(64)65)48-30-47-40(23-25-52(62)63)37(8)43-27-46(39)56(44)55(57(43)47,58(45)50)59(48)49/h10,15,17,19,21,27-31,51,61H,1,11-14,16,18,20,22-26H2,2-9H3,(H,62,63)(H,64,65)/b33-17+,34-19+,35-21+/t51-/m0/s1/f/h62,64H
;
HAS InChIKey         InChI                1.02b PDYODZVCODUKFH-QIHJKJTBDH 
HAS SMILES_CANONICAL CACTVS               3.341 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=Cc8n5c(C=C13)c(C)c8C=C)c(C)c7CCC(O)=O)C(=C(C=O)C6=C2)CCC(O)=O 
HAS SMILES           CACTVS               3.341 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=Cc8n5c(C=C13)c(C)c8C=C)c(C)c7CCC(O)=O)C(=C(C=O)C6=C2)CCC(O)=O 
HAS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1C=C)C=C4C(=C(C5=CC6=[N]7[Fe@]3(N45)[N]8=C(C=C7C(=C6CCC(=O)O)C=O)C(=C(C8=C2)[C@H](CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)O)C)CCC(=O)O)C 
HAS SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1C=C)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(=C6CCC(=O)O)C=O)C(=C(C8=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C 
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