[
  {
    "molid": "mol824",
    "smiles": "O=C1c2cccc(O)c2C(=O)c2cccc(O)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1c2cccc(O)c2C(=O)c2cccc(O)c21",
        "std_free_energy": -5.208477020263672,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1c2cccc(O)c2C(=O)c2cccc([O-])c21",
        "std_free_energy": -2.3411121368408203,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1c2cccc([O-])c2C(=O)c2cccc([O-])c21",
        "std_free_energy": 8.027402877807617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.05,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.49,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]