[
  {
    "molid": "mol1845",
    "smiles": "O=C(O)c1ccc2cccccc1-2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc2cccccc1-2",
        "std_free_energy": -3.0164830684661865,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc2cccccc1-2",
        "std_free_energy": -9.875167846679688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1100001335144,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]