[
  {
    "molid": "mol35180",
    "smiles": "CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCCN",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCC[NH3+]",
        "std_free_energy": -9.46703815460205,
        "relative_population": 0.5879009478499417
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCCCCCN",
        "std_free_energy": -9.093259811401367,
        "relative_population": 0.4045519403139446
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCCCCC[NH3+]",
        "std_free_energy": -12.649627685546875,
        "relative_population": 0.999899681658826
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.71000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]