[
  {
    "molid": "mol37747",
    "smiles": "N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.724628448486328,
        "relative_population": 0.9999656118018784
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O",
        "std_free_energy": -3.0923564434051514,
        "relative_population": 0.9978043473786085
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -7.512866020202637,
        "relative_population": 0.9751131330158536
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.53999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.13000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]