[
  {
    "molid": "mol31546",
    "smiles": "C/C(=N\\O)c1ccc[n+](C)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C/C(=N\\[O-])c1ccc[n+](C)c1",
        "std_free_energy": -2.3333117961883545,
        "relative_population": 0.9993702076372383
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/C(=N\\O)c1ccc[n+](C)c1",
        "std_free_energy": -6.6701741218566895,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]