[
  {
    "molid": "mol12053",
    "smiles": "NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1",
        "std_free_energy": -3.8833553791046143,
        "relative_population": 0.9196135164386716
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1",
        "std_free_energy": -1.446247935295105,
        "relative_population": 0.08038648356132837
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1",
        "std_free_energy": 8.06967830657959,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]