[
  {
    "molid": "mol29315",
    "smiles": "NC(C(=O)O)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](C(=O)[O-])C(F)(F)F",
        "std_free_energy": -10.104835510253906,
        "relative_population": 0.9995520778183878
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](C(=O)O)C(F)(F)F",
        "std_free_energy": 2.7306699752807617,
        "relative_population": 0.9965814930679111
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](C(=O)[O-])C(F)(F)F",
        "std_free_energy": -10.692464828491211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.29999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]