[
  {
    "molid": "mol4044",
    "smiles": "CSc1cccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cccnn1",
        "std_free_energy": -7.1663737297058105,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ccc[nH+]n1",
        "std_free_energy": 3.8758392333984375,
        "relative_population": 0.6182566935891957
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cccn[nH+]1",
        "std_free_energy": 4.357994556427002,
        "relative_population": 0.3817433064108044
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.25999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]