[
  {
    "molid": "mol19650",
    "smiles": "CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C(C)O)cccc32)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c([C@@H](C)O)cccc32)c1",
        "std_free_energy": -6.039802551269531,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)NCc1cccc(Cn2nc([N-]S(=O)(=O)c3ccc(Cl)s3)c3c([C@@H](C)O)cccc32)c1",
        "std_free_energy": -6.405029296875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]