[
  {
    "molid": "mol12309",
    "smiles": "O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc([N+](=O)[O-])cc3)c([O-])c2c1[O-]",
        "std_free_energy": 2.918980836868286,
        "relative_population": 1.0
      },
      {
        "id": "-4_4",
        "charge": -4,
        "smiles": "O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc([N+](=O)[O-])cc3)c([O-])c2c1O",
        "std_free_energy": -6.620288372039795,
        "relative_population": 0.5100124468674441
      },
      {
        "id": "-4_5",
        "charge": -4,
        "smiles": "O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1[O-]",
        "std_free_energy": -6.57918119430542,
        "relative_population": 0.4894723397915076
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.45,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]