[
  {
    "molid": "mol22969",
    "smiles": "Cc1c(C(=O)O)cc(O)c2c(O)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(C(=O)O)cc(O)c2c(O)cccc12",
        "std_free_energy": -2.7119851112365723,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1c(C(=O)[O-])cc(O)c2c(O)cccc12",
        "std_free_energy": -9.660701751708984,
        "relative_population": 0.9986824009042573
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1c(C(=O)[O-])cc([O-])c2c(O)cccc12",
        "std_free_energy": -3.9016404151916504,
        "relative_population": 0.49525364756051987
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1c(C(=O)[O-])cc(O)c2c([O-])cccc12",
        "std_free_energy": -3.920621395111084,
        "relative_population": 0.5047438286449296
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]