[
  {
    "molid": "mol22605",
    "smiles": "O=C(O)[C@H]1C[C@@]1(C(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@H]1C[C@@]1(C(=O)O)c1ccccc1",
        "std_free_energy": -2.014040470123291,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)[C@H]1C[C@@]1(C(=O)[O-])c1ccccc1",
        "std_free_energy": -8.579902648925781,
        "relative_population": 0.39223020149445326
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@H]1C[C@@]1(C(=O)O)c1ccccc1",
        "std_free_energy": -9.017849922180176,
        "relative_population": 0.6077697985055468
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@H]1C[C@@]1(C(=O)[O-])c1ccccc1",
        "std_free_energy": -11.08362102508545,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.14,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]