[
  {
    "molid": "mol9982",
    "smiles": "CC1CCC=C(O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CCC=C(O)C1=O",
        "std_free_energy": -6.104419231414795,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1CCC=C([O-])C1=O",
        "std_free_energy": -1.3676362037658691,
        "relative_population": 0.8459708954597089
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@H]1C[CH-]C=C(O)C1=O",
        "std_free_energy": 0.3386361002922058,
        "relative_population": 0.15357862523848057
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]