[
  {
    "molid": "mol11944",
    "smiles": "O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)[O-])cc([O-])c21",
        "std_free_energy": 4.537124156951904,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])cc(O)c21",
        "std_free_energy": -7.912891387939453,
        "relative_population": 0.9980969141638131
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)[O-])cc(O)c21",
        "std_free_energy": -3.94364595413208,
        "relative_population": 0.4771272152413644
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])cc([O-])c21",
        "std_free_energy": -4.0346598625183105,
        "relative_population": 0.5225899187510356
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.73,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.68,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]