[
  {
    "molid": "mol34867",
    "smiles": "COc1ccccc1NCCS",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccccc1NCCS",
        "std_free_energy": -5.336275100708008,
        "relative_population": 0.9989425658167965
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1[NH2+]CCS",
        "std_free_energy": -1.6117606163024902,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]