[
  {
    "molid": "mol30518",
    "smiles": "CCC(=O)c1cccc(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)c1cccc(O)c1",
        "std_free_energy": -6.380769729614258,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC(=O)c1cccc([O-])c1",
        "std_free_energy": -0.33953821659088135,
        "relative_population": 0.9999999849451814
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]