[
  {
    "molid": "mol22536",
    "smiles": "C[C@]1(C(=O)O)O[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]1(C(=O)O)O[C@H]1C(=O)O",
        "std_free_energy": 1.203499674797058,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@]1(C(=O)O)O[C@H]1C(=O)[O-]",
        "std_free_energy": -9.464252471923828,
        "relative_population": 0.5276307611096351
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@]1(C(=O)[O-])O[C@H]1C(=O)O",
        "std_free_energy": -9.353616714477539,
        "relative_population": 0.4723692388903649
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@]1(C(=O)[O-])O[C@H]1C(=O)[O-]",
        "std_free_energy": -14.575711250305176,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.14,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]