[
  {
    "molid": "mol14771",
    "smiles": "CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1",
        "std_free_energy": -6.924612998962402,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1",
        "std_free_energy": 3.9852545261383057,
        "relative_population": 0.8355312786291366
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1",
        "std_free_energy": 5.610601902008057,
        "relative_population": 0.16446872137086344
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]