[
  {
    "molid": "mol22882",
    "smiles": "O=C(O)c1ccc2cccc(O)c2c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc2cccc(O)c2c1O",
        "std_free_energy": -2.252425193786621,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1ccc2cccc([O-])c2c1[O-]",
        "std_free_energy": 8.432500839233398,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc2cccc(O)c2c1O",
        "std_free_energy": -10.650135040283203,
        "relative_population": 0.9989122711272338
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc2cccc([O-])c2c1O",
        "std_free_energy": -4.264769554138184,
        "relative_population": 0.6436112505224413
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc2cccc(O)c2c1[O-]",
        "std_free_energy": -3.6736910343170166,
        "relative_population": 0.3563866994573872
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]