[
  {
    "molid": "mol28525",
    "smiles": "NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1",
        "std_free_energy": -5.268439769744873,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1",
        "std_free_energy": -1.8424224853515625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]