[
  {
    "molid": "mol22537",
    "smiles": "O=C(O)C[C@@H]1O[C@@H]1C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)C[C@@H]1O[C@@H]1C(=O)[O-]",
        "std_free_energy": -8.810723304748535,
        "relative_population": 0.7468479857353767
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[C@@H]1O[C@@H]1C(=O)O",
        "std_free_energy": -7.728851795196533,
        "relative_population": 0.25315201426462325
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[C@@H]1O[C@@H]1C(=O)[O-]",
        "std_free_energy": -14.47835636138916,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.29,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]