[
  {
    "molid": "mol31545",
    "smiles": "C/C(=N\\O)c1cc[n+](C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/C(=N\\[O-])c1cc[n+](C)cc1",
        "std_free_energy": -1.6634197235107422,
        "relative_population": 0.9986113715926914
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/C(=N\\O)c1cc[n+](C)cc1",
        "std_free_energy": -6.493873596191406,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]