[
  {
    "molid": "mol27656",
    "smiles": "CC(=O)C(C)C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)[C@H](C)C#N",
        "std_free_energy": -4.080768585205078,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)[C-](C)C#N",
        "std_free_energy": 4.228098392486572,
        "relative_population": 0.9678328833717523
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]