[
  {
    "molid": "mol29305",
    "smiles": "NC(C(=O)O)C(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](C(=O)[O-])C(F)F",
        "std_free_energy": -10.371681213378906,
        "relative_population": 0.9997743024659537
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](C(=O)O)C(F)F",
        "std_free_energy": 0.47873878479003906,
        "relative_population": 0.9980477587965432
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](C(=O)[O-])C(F)F",
        "std_free_energy": -9.675386428833008,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]