[
  {
    "molid": "mol5291",
    "smiles": "Nc1ccc2c(S(=O)(=O)O)cccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccc2c(S(=O)(=O)[O-])cccc2c1",
        "std_free_energy": -3.1939539909362793,
        "relative_population": 0.9856694841640665
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2c(S(=O)(=O)[O-])cccc2c1",
        "std_free_energy": -10.862560272216797,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.96000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]