[
  {
    "molid": "mol22922",
    "smiles": "Cc1cc(C(=O)O)c(C)c(C(=O)O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C(=O)O)c(C)c(C(=O)O)c1O",
        "std_free_energy": 0.07023580372333527,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1cc(C(=O)[O-])c(C)c(C(=O)[O-])c1[O-]",
        "std_free_energy": -1.5244994163513184,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(C(=O)[O-])c(C)c(C(=O)O)c1O",
        "std_free_energy": -6.955185413360596,
        "relative_population": 0.10908853595097118
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cc(C(=O)O)c(C)c(C(=O)[O-])c1O",
        "std_free_energy": -9.051668167114258,
        "relative_population": 0.8877077360176199
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1cc(C(=O)[O-])c(C)c(C(=O)[O-])c1O",
        "std_free_energy": -13.269265174865723,
        "relative_population": 0.999793146828797
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.54,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]