[
  {
    "molid": "mol38412",
    "smiles": "C[C@H](N)C(=O)NCCCNC(=O)[C@H](C)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](N)C(=O)NCCCNC(=O)[C@H](C)N",
        "std_free_energy": -4.199584007263184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](N)C(=O)NCCCNC(=O)[C@H](C)[NH3+]",
        "std_free_energy": -7.6375579833984375,
        "relative_population": 0.997735106332861
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.53000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]