[
  {
    "molid": "mol27344",
    "smiles": "CCOC(=O)C(C#N)C(C#N)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)[C@H](C#N)C(C#N)(c1ccccc1)c1ccccc1",
        "std_free_energy": -4.002423286437988,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)[C-](C#N)C(C#N)(c1ccccc1)c1ccccc1",
        "std_free_energy": -0.40497198700904846,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]