[
  {
    "molid": "mol11446",
    "smiles": "O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1[O-]",
        "std_free_energy": -7.672180652618408,
        "relative_population": 1.0
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1O",
        "std_free_energy": -12.088329315185547,
        "relative_population": 0.9868631704683336
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.32,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.66,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]