[
  {
    "molid": "mol16504",
    "smiles": "NS(=O)(=O)c1cc2c(s1)C(O)CCS2(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2c(s1)[C@@H](O)CCS2(=O)=O",
        "std_free_energy": -5.942161560058594,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(s1)[C@@H](O)CCS2(=O)=O",
        "std_free_energy": -1.601127028465271,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]