[
  {
    "molid": "mol33033",
    "smiles": "NC(C(=O)O)C(O)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F",
        "std_free_energy": -11.312457084655762,
        "relative_population": 0.9999145297634965
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](C(=O)O)[C@H](O)C(F)(F)F",
        "std_free_energy": -0.26042360067367554,
        "relative_population": 0.9896948083558269
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](C(=O)[O-])[C@H](O)C(F)(F)F",
        "std_free_energy": -8.400060653686523,
        "relative_population": 0.999936850651993
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.82200002670288,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.554,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.54999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.55400002002716,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]