[
  {
    "molid": "mol21775",
    "smiles": "CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S@+](C)[O-])cc1",
        "std_free_energy": -3.7029523849487305,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=C(CC(=O)[O-])c2cc(F)ccc2C1=Cc1ccc([S@+](C)[O-])cc1",
        "std_free_energy": -9.259714126586914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]