[
  {
    "molid": "mol22867",
    "smiles": "O=C(O)c1cccc(S(=O)(=O)O)c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1cccc(S(=O)(=O)[O-])c1",
        "std_free_energy": -7.315953254699707,
        "relative_population": 0.9999952400587919
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cccc(S(=O)(=O)[O-])c1",
        "std_free_energy": -14.316940307617188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.77999997138977,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.15000009536743,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.12,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]