[
  {
    "molid": "mol19937",
    "smiles": "O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)NCN2CCF",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)NCN2CCF",
        "std_free_energy": -7.565212726593018,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)[N-]CN2CCF",
        "std_free_energy": 0.06524482369422913,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]