[
  {
    "molid": "mol22837",
    "smiles": "CC(=O)Nc1ccc(O)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc(O)c(C(=O)O)c1",
        "std_free_energy": -2.758908271789551,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1ccc(O)c(C(=O)[O-])c1",
        "std_free_energy": -11.384510040283203,
        "relative_population": 0.9999465237489193
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)Nc1ccc([O-])c(C(=O)[O-])c1",
        "std_free_energy": 0.5255433320999146,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]