[
  {
    "molid": "mol8951",
    "smiles": "O=C(O)CS(=O)(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CS(=O)(=O)O",
        "std_free_energy": -9.256657600402832,
        "relative_population": 0.659963319241181
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)CS(=O)(=O)[O-]",
        "std_free_energy": -8.593526840209961,
        "relative_population": 0.3400366807588189
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CS(=O)(=O)[O-]",
        "std_free_energy": -13.831275939941406,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.07,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.24000000953674,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]