[
  {
    "molid": "mol34387",
    "smiles": "COc1ccc(CC(N)C(=O)O)c(F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C[C@@H]([NH3+])C(=O)[O-])c(F)c1",
        "std_free_energy": -11.716176986694336,
        "relative_population": 0.999972291127707
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(C[C@@H]([NH3+])C(=O)O)c(F)c1",
        "std_free_energy": -2.341876268386841,
        "relative_population": 0.9995734455397074
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]