[
  {
    "molid": "mol11924",
    "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1",
        "std_free_energy": -7.201165676116943,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)cc1",
        "std_free_energy": 3.8224692344665527,
        "relative_population": 0.4731862543608519
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 3.715111255645752,
        "relative_population": 0.5268137456391481
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1",
        "std_free_energy": -1.1892881393432617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.535,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]