[
  {
    "molid": "mol28688",
    "smiles": "O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1",
        "std_free_energy": -3.3639259338378906,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(c1ccccc1)c1cccc([N-]S(=O)(=O)C(F)F)c1",
        "std_free_energy": -5.440329074859619,
        "relative_population": 0.920932012086084
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(c1ccccc1)c1cccc(NS(=O)(=O)[C-](F)F)c1",
        "std_free_energy": -2.985250949859619,
        "relative_population": 0.07906798791391605
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]