[
  {
    "molid": "mol35181",
    "smiles": "CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCOCCCN",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCOCCC[NH3+]",
        "std_free_energy": -9.361741065979004,
        "relative_population": 0.567757643153978
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCOCCCN",
        "std_free_energy": -9.068538665771484,
        "relative_population": 0.42347405243227726
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCOCCC[NH3+]",
        "std_free_energy": -12.803570747375488,
        "relative_population": 0.9998761219658523
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47000026702881,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]