[
  {
    "molid": "mol20956",
    "smiles": "CC(C)(O)CCS(=O)(=O)c1ccc(S(N)(=O)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(O)CCS(=O)(=O)c1ccc(S(N)(=O)=O)cc1",
        "std_free_energy": -6.277062892913818,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(O)CCS(=O)(=O)c1ccc(S([NH-])(=O)=O)cc1",
        "std_free_energy": -0.39663028717041016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 9.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]