[
  {
    "molid": "mol9586",
    "smiles": "CC(C)(OCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(OCC(=O)O)C(=O)O",
        "std_free_energy": -0.37189388275146484,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(OCC(=O)O)C(=O)[O-]",
        "std_free_energy": -8.32995891571045,
        "relative_population": 0.40772346676246146
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(OCC(=O)[O-])C(=O)O",
        "std_free_energy": -8.703343391418457,
        "relative_population": 0.5922765332375385
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)(OCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.973052978515625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.87,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]