[
  {
    "molid": "mol5425",
    "smiles": "N[C@@H](CCC(F)(F)F)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CCC(F)(F)F)C(=O)[O-]",
        "std_free_energy": -11.688336372375488,
        "relative_population": 0.99997223854265
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CCC(F)(F)F)C(=O)O",
        "std_free_energy": -1.6161088943481445,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CCC(F)(F)F)C(=O)[O-]",
        "std_free_energy": -6.750362396240234,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.916,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]