[
  {
    "molid": "mol37751",
    "smiles": "N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-]",
        "std_free_energy": -11.142539978027344,
        "relative_population": 0.9998753431580505
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O",
        "std_free_energy": -2.5925443172454834,
        "relative_population": 0.9763793473026523
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.01999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]