[
  {
    "molid": "mol5290",
    "smiles": "Nc1cc(S(=O)(=O)O)c2ccccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(S(=O)(=O)O)c2ccccc2c1",
        "std_free_energy": 0.2627508044242859,
        "relative_population": 0.06172112583256452
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1cc(S(=O)(=O)[O-])c2ccccc2c1",
        "std_free_energy": -2.458670139312744,
        "relative_population": 0.9382788741674355
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(S(=O)(=O)[O-])c2ccccc2c1",
        "std_free_energy": -10.628212928771973,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]