[
  {
    "molid": "mol37857",
    "smiles": "COc1ccc(-n2cc(/C=N\\O)[n+](C)c2SC)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-n2cc(/C=N\\[O-])[n+](C)c2SC)cc1",
        "std_free_energy": -2.7117857933044434,
        "relative_population": 0.9931555920373865
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-n2cc(/C=N\\O)[n+](C)c2SC)cc1",
        "std_free_energy": -4.531080722808838,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]