[
  {
    "molid": "mol28387",
    "smiles": "O=S(=O)(Nc1ccccc1)C(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1ccccc1)C(F)F",
        "std_free_energy": -4.1663689613342285,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)(Nc1ccccc1)[C-](F)F",
        "std_free_energy": -2.1507742404937744,
        "relative_population": 0.08302472799000786
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([N-]c1ccccc1)C(F)F",
        "std_free_energy": -4.552716255187988,
        "relative_population": 0.9169752720099922
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]