[
  {
    "molid": "mol23194",
    "smiles": "O=C(O)c1cc([S@TB12](=O)(=O)O)cc([S@TB3](=O)(=O)O)c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1",
        "std_free_energy": -15.32353401184082,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(O)c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1",
        "std_free_energy": -10.173571586608887,
        "relative_population": 0.16111853935765005
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c1",
        "std_free_energy": -11.823500633239746,
        "relative_population": 0.8388814606423499
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.05000019073486,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.05,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]