[
  {
    "molid": "mol34152",
    "smiles": "CN(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(CC(=O)NCC(=O)[O-])C(=O)CNC(=O)C[NH3+]",
        "std_free_energy": -11.027419090270996,
        "relative_population": 0.9998892911510229
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(CC(=O)NCC(=O)O)C(=O)CNC(=O)C[NH3+]",
        "std_free_energy": -3.008859395980835,
        "relative_population": 0.9804699145488748
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.36999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]