[
  {
    "molid": "mol9994",
    "smiles": "CC1(C(=O)O)CC1(C)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]1(C(=O)O)C[C@]1(C)C(=O)O",
        "std_free_energy": -1.989255428314209,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)O",
        "std_free_energy": -8.32372760772705,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)[O-]",
        "std_free_energy": -9.514080047607422,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.56,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.97000002861023,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]