[
  {
    "molid": "mol36712",
    "smiles": "O=C(O)c1cccc(CS(=O)(=O)C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cccc(CS(=O)(=O)C(F)(F)F)c1",
        "std_free_energy": -2.6766889095306396,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cccc(CS(=O)(=O)C(F)(F)F)c1",
        "std_free_energy": -9.673561096191406,
        "relative_population": 0.9979346821934384
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.26000022888184,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]