[
  {
    "molid": "mol20957",
    "smiles": "COC(=O)c1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCCO",
        "std_free_energy": -6.078296661376953,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1cc(S([NH-])(=O)=O)ccc1S(=O)(=O)CCCO",
        "std_free_energy": -0.4101676642894745,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]