[
  {
    "molid": "mol10403",
    "smiles": "CC(=O)c1c(O)cccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1c(O)cccc1O",
        "std_free_energy": -5.668249607086182,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)c1c([O-])cccc1O",
        "std_free_energy": -2.886685848236084,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)c1c([O-])cccc1[O-]",
        "std_free_energy": 11.509308815002441,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]