[
  {
    "molid": "mol24033",
    "smiles": "CS(=O)(=O)c1ccc(-c2ccc(N)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1ccc(-c2ccc(N)cc2)cc1",
        "std_free_energy": -6.1805419921875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1ccc(-c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 0.9373459815979004,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]