[
  {
    "molid": "mol537",
    "smiles": "CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1",
        "std_free_energy": -5.6168036460876465,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1[N-]S(=O)(=O)C1CCCC1",
        "std_free_energy": -6.590267658233643,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]