[
  {
    "molid": "mol20960",
    "smiles": "NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(C(=O)[O-])c1",
        "std_free_energy": -10.799412727355957,
        "relative_population": 0.9999796239999285
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(C(=O)[O-])c1",
        "std_free_energy": -2.2077126502990723,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]