[
  {
    "molid": "mol12180",
    "smiles": "CC(=O)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1",
        "std_free_energy": -9.042948722839355,
        "relative_population": 0.9939730912597536
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1",
        "std_free_energy": -3.1860477924346924,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]