[
  {
    "molid": "mol27351",
    "smiles": "CCOC(=O)C(C#N)C(C#N)(c1ccccc1)c1ccc(C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)[C@@H](C#N)[C@@](C#N)(c1ccccc1)c1ccc(C)cc1",
        "std_free_energy": -4.202986717224121,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)[C-](C#N)[C@@](C#N)(c1ccccc1)c1ccc(C)cc1",
        "std_free_energy": -0.15305113792419434,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]