[
  {
    "molid": "mol28732",
    "smiles": "CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
        "std_free_energy": -6.266110420227051,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=[OH+])c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
        "std_free_energy": 10.225322723388672,
        "relative_population": 0.10673050233117638
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)c1ccc(S(=O)(=O)NC(=[OH+])NC2CCCCC2)cc1",
        "std_free_energy": 8.100741386413574,
        "relative_population": 0.8932694976688237
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]