[
  {
    "molid": "mol38119",
    "smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-]",
        "std_free_energy": -9.844386100769043,
        "relative_population": 0.10346197289380667
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -12.003091812133789,
        "relative_population": 0.895972611426993
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -12.037890434265137,
        "relative_population": 0.999457044524708
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.32000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]