[
  {
    "molid": "mol33032",
    "smiles": "CC(C(N)C(=O)O)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F",
        "std_free_energy": -11.279850959777832,
        "relative_population": 0.999948619542074
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]([C@H]([NH3+])C(=O)O)C(F)(F)F",
        "std_free_energy": -1.2722854614257812,
        "relative_population": 0.999276113740833
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]([C@H](N)C(=O)[O-])C(F)(F)F",
        "std_free_energy": -7.717202186584473,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.97999954223633,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.537,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.53999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.53699994087219,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]