[
  {
    "molid": "mol16506",
    "smiles": "NS(=O)(=O)c1cc2c(s1)SCCC2O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2c(s1)SCC[C@@H]2O",
        "std_free_energy": -6.377954483032227,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(s1)SCC[C@@H]2O",
        "std_free_energy": -0.7245972156524658,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]