[
  {
    "molid": "mol28740",
    "smiles": "O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)C(F)(F)F",
        "std_free_energy": -1.729198694229126,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([N-]c1ccc(Cl)cc1C(F)(F)F)C(F)(F)F",
        "std_free_energy": -10.722148895263672,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]