[
  {
    "molid": "mol37748",
    "smiles": "CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -11.369754791259766,
        "relative_population": 0.9999379917433374
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -7.254276275634766,
        "relative_population": 0.9811031907879556
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.44000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]