[
  {
    "molid": "mol5294",
    "smiles": "Nc1ccc2cccc(S(=O)(=O)O)c2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccc2cccc(S(=O)(=O)[O-])c2c1",
        "std_free_energy": -3.1333839893341064,
        "relative_population": 0.9880539751757524
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2cccc(S(=O)(=O)[O-])c2c1",
        "std_free_energy": -10.921703338623047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.89000010490417,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]