[
  {
    "molid": "mol21156",
    "smiles": "COc1ccc(C(=O)c2coc(S(N)(=O)=O)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C(=O)c2coc(S(N)(=O)=O)c2)cc1",
        "std_free_energy": -5.564807415008545,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(C(=O)c2coc(S([NH-])(=O)=O)c2)cc1",
        "std_free_energy": -1.5611448287963867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]