[
  {
    "molid": "mol28432",
    "smiles": "CCN1c2ccc(C(C)=O)cc2NS1(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN1c2ccc(C(C)=O)cc2NS1(=O)=O",
        "std_free_energy": -4.119693756103516,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCN1c2ccc(C(C)=O)cc2[N-]S1(=O)=O",
        "std_free_energy": -4.846371173858643,
        "relative_population": 0.9999999999901525
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]