[
  {
    "molid": "mol33947",
    "smiles": "COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1",
        "std_free_energy": -2.0319552421569824,
        "relative_population": 0.05370706940165561
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1",
        "std_free_energy": -4.837889194488525,
        "relative_population": 0.8884501954625769
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1",
        "std_free_energy": -2.1061384677886963,
        "relative_population": 0.05784273513576764
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1",
        "std_free_energy": -7.952768325805664,
        "relative_population": 0.9999754140789087
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]