[
  {
    "molid": "mol9977",
    "smiles": "O=C(O)C1=CCCC1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C1=CCC[C@@H]1C(=O)O",
        "std_free_energy": -1.4146935939788818,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)C1=CCC[C@@H]1C(=O)[O-]",
        "std_free_energy": -9.193896293640137,
        "relative_population": 0.6790336368790059
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C1=CCC[C@@H]1C(=O)O",
        "std_free_energy": -8.444561958312988,
        "relative_population": 0.3209663631209941
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C1=CCC[C@@H]1C(=O)[O-]",
        "std_free_energy": -11.753507614135742,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.92,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.03,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]