[
  {
    "molid": "mol37705",
    "smiles": "NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O",
    "microspecies": [
      {
        "id": "3_18",
        "charge": 3,
        "smiles": "NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O",
        "std_free_energy": -13.63166332244873,
        "relative_population": 0.9993133678748989
      },
      {
        "id": "4_29",
        "charge": 4,
        "smiles": "NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O",
        "std_free_energy": -7.028473854064941,
        "relative_population": 0.9983362399680321
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15000009536743,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]