[
  {
    "molid": "mol11945",
    "smiles": "O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2[O-]",
        "std_free_energy": 4.609408378601074,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O",
        "std_free_energy": -7.6715497970581055,
        "relative_population": 0.9942199031380621
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O",
        "std_free_energy": -5.540279865264893,
        "relative_population": 0.8095538254716572
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]",
        "std_free_energy": -4.092896938323975,
        "relative_population": 0.19039489998594827
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.07,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.49,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.53999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.05000019073486,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.69999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.84999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.803333333,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.1,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.03,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.85,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.0100002288818,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]