[
  {
    "molid": "mol10332",
    "smiles": "NS(=O)(=O)c1cccc(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cccc(C(=O)O)c1",
        "std_free_energy": -3.0174574851989746,
        "relative_population": 0.9565222936909754
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cccc(C(=O)[O-])c1",
        "std_free_energy": -10.018467903137207,
        "relative_population": 0.9999621016592479
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6099999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.6800000667572,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.53999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]