[
  {
    "molid": "mol7791",
    "smiles": "FC(F)(F)c1ccc2[nH]cnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1ccc2[nH]cnc2c1",
        "std_free_energy": -6.683068752288818,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc2[nH]c[nH+]c2c1",
        "std_free_energy": -0.7081520557403564,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]