[
  {
    "molid": "mol34443",
    "smiles": "CCOC(=O)C(Cc1ccc(C#N)cc1)C(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)[C@@H](Cc1ccc(C#N)cc1)C(C)=O",
        "std_free_energy": -6.655971527099609,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)[C-](Cc1ccc(C#N)cc1)C(C)=O",
        "std_free_energy": 4.187338829040527,
        "relative_population": 0.9941323145089386
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.2299995422363,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]