[
  {
    "molid": "mol11935",
    "smiles": "CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O",
        "std_free_energy": -2.243030548095703,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C([O-])C1=O",
        "std_free_energy": -6.8459062576293945,
        "relative_population": 0.9864469816811449
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=C(c2c(C)cc(O)cc2[O-])C(=O)C=C([O-])C1=O",
        "std_free_energy": 0.5663721561431885,
        "relative_population": 0.09648813695819199
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC1=C(c2c(C)cc([O-])cc2O)C(=O)C=C([O-])C1=O",
        "std_free_energy": -1.6700774431228638,
        "relative_population": 0.9031328533179549
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.36999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.49,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]