[
  {
    "molid": "mol38343",
    "smiles": "CC(C)[C@H](N)C(=O)NCCCNC(=O)[C@@H](N)C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@H](N)C(=O)NCCCNC(=O)[C@@H](N)C(C)C",
        "std_free_energy": -4.648830890655518,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[C@H](N)C(=O)NCCCNC(=O)[C@@H]([NH3+])C(C)C",
        "std_free_energy": -7.732550621032715,
        "relative_population": 0.9984283623654892
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]