[
  {
    "molid": "mol4213",
    "smiles": "COc1cc(SC)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(SC)ncn1",
        "std_free_energy": -6.920836448669434,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(SC)[nH+]cn1",
        "std_free_energy": 3.378814697265625,
        "relative_population": 0.5287390926738487
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(SC)nc[nH+]1",
        "std_free_energy": 3.4938979148864746,
        "relative_population": 0.47126090732615133
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.62000000476837,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]