[
  {
    "molid": "mol10918",
    "smiles": "CC[C@@]1(C(=O)O)C[C@]1(CC)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@]1(C(=O)O)C[C@]1(CC)C(=O)O",
        "std_free_energy": -2.2359886169433594,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@]1(C(=O)[O-])C[C@@]1(CC)C(=O)O",
        "std_free_energy": -8.539979934692383,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC[C@@]1(C(=O)[O-])C[C@]1(CC)C(=O)[O-]",
        "std_free_energy": -9.67126178741455,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.58,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.16,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]