[
  {
    "molid": "mol10333",
    "smiles": "NS(=O)(=O)c1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc(C(=O)O)cc1",
        "std_free_energy": -2.8794851303100586,
        "relative_population": 0.9679169874737757
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -10.212799072265625,
        "relative_population": 0.9999696429551524
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.47000002861023,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.63000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.51999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.50999999046326,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]