[
  {
    "molid": "mol12288",
    "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "-5_8",
        "charge": -5,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -2.005094051361084,
        "relative_population": 0.28724332319898044
      },
      {
        "id": "-5_10",
        "charge": -5,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -2.771840810775757,
        "relative_population": 0.618363475117205
      },
      {
        "id": "-4_4",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -7.12931489944458,
        "relative_population": 0.12875586531686314
      },
      {
        "id": "-4_12",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -7.519437789916992,
        "relative_population": 0.19019331168257206
      },
      {
        "id": "-4_22",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -8.78699016571045,
        "relative_population": 0.6755947139219544
      },
      {
        "id": "-3_15",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -5.6280741691589355,
        "relative_population": 0.8167080411115405
      },
      {
        "id": "-3_18",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -3.0781702995300293,
        "relative_population": 0.06377605500769279
      },
      {
        "id": "-3_31",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -3.268174171447754,
        "relative_population": 0.07712146746561797
      },
      {
        "id": "-2_18",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -4.445372581481934,
        "relative_population": 0.64045655196193
      },
      {
        "id": "-2_27",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -3.844681739807129,
        "relative_population": 0.35124726804061135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.19,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]