[
  {
    "molid": "mol27200",
    "smiles": "Cc1ccc(C(=O)NC#N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(C(=O)NC#N)cc1",
        "std_free_energy": -4.591991901397705,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(C(=O)[N-]C#N)cc1",
        "std_free_energy": -3.6391501426696777,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]