[
  {
    "molid": "mol20360",
    "smiles": "NS(=O)(=O)c1cc2c(s1)SC(CC(=O)O)C(=O)N2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2c(s1)S[C@@H](CC(=O)O)C(=O)N2",
        "std_free_energy": -3.4578568935394287,
        "relative_population": 0.9904342271758714
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc2c(s1)S[C@@H](CC(=O)[O-])C(=O)N2",
        "std_free_energy": -9.468270301818848,
        "relative_population": 0.9998859045111135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]