[
  {
    "molid": "mol22868",
    "smiles": "O=C(O)c1ccccc1S(=O)(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1ccccc1S(=O)(=O)[O-]",
        "std_free_energy": -9.744124412536621,
        "relative_population": 0.9997013997029983
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccccc1S(=O)(=O)[O-]",
        "std_free_energy": -14.697702407836914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.72000002861023,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.82,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]