[
  {
    "molid": "mol14471",
    "smiles": "CC(=O)NS(=O)(=O)c1ccccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)NS(=O)(=O)c1ccccc1C(=O)O",
        "std_free_energy": -2.2734827995300293,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[N-]S(=O)(=O)c1ccccc1C(=O)O",
        "std_free_energy": -9.211474418640137,
        "relative_population": 0.3217157084081421
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)NS(=O)(=O)c1ccccc1C(=O)[O-]",
        "std_free_energy": -9.957372665405273,
        "relative_population": 0.6782842915918579
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.0999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]