[
  {
    "molid": "mol38560",
    "smiles": "CC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -11.155566215515137,
        "relative_population": 0.9999301373003597
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H](NC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)O",
        "std_free_energy": -2.2396373748779297,
        "relative_population": 0.9690789796989916
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.10999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]