[
  {
    "molid": "mol2532",
    "smiles": "CC(=O)c1ccc(Sc2ccc(N)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1ccc(Sc2ccc(N)cc2)cc1",
        "std_free_energy": -6.236782550811768,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)c1ccc(Sc2ccc([NH3+])cc2)cc1",
        "std_free_energy": 0.8174481987953186,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]