[
  {
    "molid": "mol7949",
    "smiles": "CS(=O)(=O)c1cnc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1cnc2ccccc2n1",
        "std_free_energy": -7.404496192932129,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1c[nH+]c2ccccc2n1",
        "std_free_energy": 9.958133697509766,
        "relative_population": 0.4321471692431695
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1cnc2ccccc2[nH+]1",
        "std_free_energy": 9.685037612915039,
        "relative_population": 0.5678528307568305
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.6599999666214,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]