[
  {
    "molid": "mol33820",
    "smiles": "NCCCC[C@@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -14.548766136169434,
        "relative_population": 0.9999381661796967
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CCCC[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -5.043504238128662,
        "relative_population": 0.9999999855529413
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.15000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]