[
  {
    "molid": "mol37269",
    "smiles": "C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O",
    "microspecies": [
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]",
        "std_free_energy": -12.79433536529541,
        "relative_population": 0.9997083902803855
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O",
        "std_free_energy": -5.257960796356201,
        "relative_population": 0.9992528228457707
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.32999992370605,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]