[
  {
    "molid": "mol9976",
    "smiles": "O=C(O)C1=CCC(C(=O)O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C1=CC[C@@H](C(=O)O)C1",
        "std_free_energy": -2.029398202896118,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C1=CC[C@@H](C(=O)O)C1",
        "std_free_energy": -8.218757629394531,
        "relative_population": 0.39987480386672164
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)C1=CC[C@@H](C(=O)[O-])C1",
        "std_free_energy": -8.624744415283203,
        "relative_population": 0.6001251961332784
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C1=CC[C@@H](C(=O)[O-])C1",
        "std_free_energy": -11.056575775146484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.27,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]