[
  {
    "molid": "mol23552",
    "smiles": "O=C(O)CCc1ccc(S(=O)(=O)O)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)CCc1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -8.901834487915039,
        "relative_population": 0.999999956340965
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCc1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -13.67836856842041,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.87,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]