[
  {
    "molid": "mol37449",
    "smiles": "CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-]",
        "std_free_energy": -11.087801933288574,
        "relative_population": 0.9998804631895774
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)O",
        "std_free_energy": -3.341784954071045,
        "relative_population": 0.9902277000935954
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0699999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]