[
  {
    "molid": "mol20953",
    "smiles": "NS(=O)(=O)c1ccc(SCCO)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1ccc(SCCO)c(C(=O)[O-])c1",
        "std_free_energy": -10.357979774475098,
        "relative_population": 0.9999826973767761
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1ccc(SCCO)c(C(=O)[O-])c1",
        "std_free_energy": -0.8423963785171509,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]