[
  {
    "molid": "mol38575",
    "smiles": "CC(NC(=O)C(N)CCCCN)C(=O)O",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -12.392402648925781,
        "relative_population": 0.9995308530072919
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)O",
        "std_free_energy": -5.585147380828857,
        "relative_population": 0.9997002499065986
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.22000002861023,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]