[
  {
    "molid": "mol38064",
    "smiles": "N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H](N)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H](N)Cc1ccccc1",
        "std_free_energy": -5.651120185852051,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H]([NH3+])Cc1ccccc1",
        "std_free_energy": -7.62123966217041,
        "relative_population": 0.9997258798950277
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.65999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]