[
  {
    "molid": "mol28298",
    "smiles": "NS(=O)(=O)C(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)C(F)F",
        "std_free_energy": -4.4907941818237305,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)[C-](F)F",
        "std_free_energy": -0.8128044009208679,
        "relative_population": 0.11228553679021713
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)C(F)F",
        "std_free_energy": -2.8804094791412354,
        "relative_population": 0.8877144632097828
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]