[
  {
    "molid": "mol1116",
    "smiles": "C[C@@H](N)[C@@H](O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])cc1",
        "std_free_energy": -3.277864456176758,
        "relative_population": 0.43401584307586905
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](N)[C@@H](O)c1ccc(O)cc1",
        "std_free_energy": -3.543349504470825,
        "relative_population": 0.565984156924131
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]([NH3+])[C@@H](O)c1ccc(O)cc1",
        "std_free_energy": -9.37376594543457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      },
      {
        "pka_value": 5.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]