[
  {
    "molid": "mol22699",
    "smiles": "O=C(O)c1cc(C(=O)O)[nH]n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cc(C(=O)O)[nH]n1",
        "std_free_energy": -0.9231572151184082,
        "relative_population": 0.9998663618758709
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(C(=O)O)[nH]n1",
        "std_free_energy": -8.924978256225586,
        "relative_population": 0.4742531298316874
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1cc(C(=O)[O-])[nH]n1",
        "std_free_energy": -9.026488304138184,
        "relative_population": 0.5249228273409182
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(C(=O)[O-])[nH]n1",
        "std_free_energy": -12.442429542541504,
        "relative_population": 0.99983542361059
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.89,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]