[
  {
    "molid": "mol12104",
    "smiles": "O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1",
    "microspecies": [
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1",
        "std_free_energy": -6.792814254760742,
        "relative_population": 0.9903221337404703
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1",
        "std_free_energy": -4.013568878173828,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.08,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.07999992370606,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]