[
  {
    "molid": "mol37079",
    "smiles": "COc1ccc(C(C(C#N)C#N)N2CCCCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc([C@@H](C(C#N)C#N)N2CCCCC2)cc1",
        "std_free_energy": -5.114950180053711,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc([C@@H]([C-](C#N)C#N)N2CCCCC2)cc1",
        "std_free_energy": 3.7211241722106934,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.2600002288818,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]