[
  {
    "molid": "mol18129",
    "smiles": "COc1cc(C)c(C(=O)NS(C)(=O)=O)cc1-c1ccc(C#CCO)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C)c(C(=O)NS(C)(=O)=O)cc1-c1ccc(C#CCO)s1",
        "std_free_energy": -4.8321685791015625,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(C)c(C(=O)[N-]S(C)(=O)=O)cc1-c1ccc(C#CCO)s1",
        "std_free_energy": -9.427694320678711,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]