[
  {
    "molid": "mol9277",
    "smiles": "NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1",
        "std_free_energy": -4.073398590087891,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc(=O)[n-]c(=O)[nH]1",
        "std_free_energy": -4.236043453216553,
        "relative_population": 0.1096247392631507
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc(=O)[nH]c(=O)[n-]1",
        "std_free_energy": -6.307696342468262,
        "relative_population": 0.8701938139540825
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.42999982833862,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]