[
  {
    "molid": "mol27058",
    "smiles": "CN1C=C/C(=C\\C(=O)c2ccccc2)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C=C/C(=C\\C(=O)c2ccccc2)c2ccccc21",
        "std_free_energy": -5.883557319641113,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C=C/C(=C\\C(=[OH+])c2ccccc2)c2ccccc21",
        "std_free_energy": -0.004218697547912598,
        "relative_population": 0.26028978901756933
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1C=C/C(=C\\C(=O)c2ccccc2)c2ccccc21",
        "std_free_energy": -1.048681616783142,
        "relative_population": 0.7397102109824306
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]