[
  {
    "molid": "mol10752",
    "smiles": "O=C(O)C[S+]([O-])c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C[S@@+]([O-])c1ccc(Cl)cc1",
        "std_free_energy": -2.114363670349121,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[S@@+]([O-])c1ccc(Cl)cc1",
        "std_free_energy": -11.525678634643555,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.664,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.26000022888184,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]