[
  {
    "molid": "mol22546",
    "smiles": "C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O",
        "std_free_energy": -1.4481709003448486,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)O",
        "std_free_energy": -9.41349983215332,
        "relative_population": 0.7302209268711756
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)[O-]",
        "std_free_energy": -8.417756080627441,
        "relative_population": 0.2697790731288243
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]",
        "std_free_energy": -10.802982330322266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.82,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]