[
  {
    "molid": "mol37854",
    "smiles": "CCn1cc(/C=N\\O)[n+](C)c1SC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cc(/C=N\\[O-])[n+](C)c1SC",
        "std_free_energy": -3.434011459350586,
        "relative_population": 0.9971322496961578
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1cc(/C=N\\O)[n+](C)c1SC",
        "std_free_energy": -4.3637871742248535,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5600004196167,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]