[
  {
    "molid": "mol37707",
    "smiles": "NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)O",
    "microspecies": [
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -13.33763599395752,
        "relative_population": 0.9989427475794882
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",
        "std_free_energy": -5.922751426696777,
        "relative_population": 0.9921072815991588
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.40000009536743,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]