[
  {
    "molid": "mol16498",
    "smiles": "NS(=O)(=O)c1cc2c(s1)C(O)CC[S+]2[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2c(s1)[C@@H](O)CC[S@+]2[O-]",
        "std_free_energy": -6.005266189575195,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(s1)[C@@H](O)CC[S@+]2[O-]",
        "std_free_energy": -1.7483923435211182,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]