[
  {
    "molid": "mol37704",
    "smiles": "NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O",
    "microspecies": [
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+]",
        "std_free_energy": -6.500007152557373,
        "relative_population": 0.9976830499554495
      },
      {
        "id": "5_7",
        "charge": 5,
        "smiles": "NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+]",
        "std_free_energy": 2.278825044631958,
        "relative_population": 0.49948586546177703
      },
      {
        "id": "5_22",
        "charge": 5,
        "smiles": "NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)O",
        "std_free_energy": 4.187535762786865,
        "relative_population": 0.07405948207609014
      },
      {
        "id": "5_27",
        "charge": 5,
        "smiles": "NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O",
        "std_free_energy": 2.449021100997925,
        "relative_population": 0.4213160412874948
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.07000017166138,
        "charge_state_pre": 5,
        "charge_state_post": 4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]