[
  {
    "molid": "mol36592",
    "smiles": "NC(C(=O)O)C(F)(F)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](C(=O)[O-])C(F)(F)C(F)(F)F",
        "std_free_energy": -10.07543659210205,
        "relative_population": 0.9996809521046385
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](C(=O)O)C(F)(F)C(F)(F)F",
        "std_free_energy": 1.7902367115020752,
        "relative_population": 0.9995716506120138
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]