[
  {
    "molid": "mol9553",
    "smiles": "C[C@@]1(C(=O)O)C[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(C(=O)O)C[C@H]1C(=O)O",
        "std_free_energy": -1.5641201734542847,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@]1(C(=O)O)C[C@H]1C(=O)[O-]",
        "std_free_energy": -8.966535568237305,
        "relative_population": 0.6433415481026591
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@]1(C(=O)[O-])C[C@H]1C(=O)O",
        "std_free_energy": -8.376638412475586,
        "relative_population": 0.3566584518973409
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@]1(C(=O)[O-])C[C@H]1C(=O)[O-]",
        "std_free_energy": -11.017190933227539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.80999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]