[
  {
    "molid": "mol35226",
    "smiles": "N=C(N)NCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -13.319016456604004,
        "relative_population": 0.9985455660862991
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)O",
        "std_free_energy": -7.181680679321289,
        "relative_population": 0.9998198004637233
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.66000008583069,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]