[
  {
    "molid": "mol11317",
    "smiles": "O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc2cc([O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -3.635308265686035,
        "relative_population": 1.0
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -12.552651405334473,
        "relative_population": 0.999601185105208
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.62,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.52,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.23,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]