[
  {
    "molid": "mol34830",
    "smiles": "COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c2c1",
        "std_free_energy": -12.830904960632324,
        "relative_population": 0.9999817222063192
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)O)c2c1",
        "std_free_energy": -3.2401974201202393,
        "relative_population": 0.985912231243562
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]