[
  {
    "molid": "mol37711",
    "smiles": "N[C@@H](CCCCNC(=O)[C@@H](N)CC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -14.193602561950684,
        "relative_population": 0.9905669665105691
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)[O-]",
        "std_free_energy": -7.904870510101318,
        "relative_population": 0.703401546033303
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)O",
        "std_free_energy": -7.039690971374512,
        "relative_population": 0.2961151441690118
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]