[
  {
    "molid": "mol5289",
    "smiles": "Nc1ccc2ccccc2c1S(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2ccccc2c1S(=O)(=O)O",
        "std_free_energy": -1.4898560047149658,
        "relative_population": 0.9867705566586998
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2ccccc2c1S(=O)(=O)[O-]",
        "std_free_energy": -11.444345474243164,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.34999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]