[
  {
    "molid": "mol10276",
    "smiles": "O=C(O)c1c(F)c(F)c(S)c(F)c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1c(F)c(F)c(S)c(F)c1F",
        "std_free_energy": 0.5279114246368408,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1c(F)c(F)c([S-])c(F)c1F",
        "std_free_energy": -7.6039204597473145,
        "relative_population": 0.14293218548135578
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1c(F)c(F)c(S)c(F)c1F",
        "std_free_energy": -9.39506721496582,
        "relative_population": 0.8570678145186442
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1c(F)c(F)c([S-])c(F)c1F",
        "std_free_energy": -11.830211639404297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.36,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]