[
  {
    "molid": "mol27686",
    "smiles": "N#CC(C#N)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(C#N)c1ccccc1",
        "std_free_energy": -2.363409996032715,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#C[C-](C#N)c1ccccc1",
        "std_free_energy": -3.6318371295928955,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]