[
  {
    "molid": "mol7773",
    "smiles": "CSc1ccc(S(=O)(=O)O)c2cccnc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSc1ccc(S(=O)(=O)[O-])c2ccc[nH+]c12",
        "std_free_energy": -2.919910430908203,
        "relative_population": 0.9822728655873133
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1ccc(S(=O)(=O)[O-])c2cccnc12",
        "std_free_energy": -10.820425033569336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]