[
  {
    "molid": "mol19331",
    "smiles": "O=S(=O)(O)c1ccc(S)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(S)cc1",
        "std_free_energy": -7.019809722900391,
        "relative_population": 0.9999843269676375
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc([S-])cc1",
        "std_free_energy": -6.574741363525391,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.73,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]