[
  {
    "molid": "mol14459",
    "smiles": "Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc(S(=O)(=O)NCCC(=O)[O-])cc1",
        "std_free_energy": -10.003664016723633,
        "relative_population": 0.9999928271370327
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccc(S(=O)(=O)[N-]CCC(=O)[O-])cc1",
        "std_free_energy": 0.8509149551391602,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.1999998092651,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]