[
  {
    "molid": "mol38396",
    "smiles": "C[C@H](N)C(=O)NCCNC(=O)[C@H](C)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](N)C(=O)NCCNC(=O)[C@H](C)N",
        "std_free_energy": -4.159601211547852,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](N)C(=O)NCCNC(=O)[C@H](C)[NH3+]",
        "std_free_energy": -7.640915393829346,
        "relative_population": 0.9939145226564032
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.44000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]