[
  {
    "molid": "mol28663",
    "smiles": "NCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1",
        "std_free_energy": -3.8603429794311523,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1",
        "std_free_energy": -7.309229373931885,
        "relative_population": 0.9998844540819417
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]