[
  {
    "molid": "mol37096",
    "smiles": "C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]",
        "std_free_energy": -11.609931945800781,
        "relative_population": 0.9999773378966098
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)O",
        "std_free_energy": -3.7720835208892822,
        "relative_population": 0.9906830664790927
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)[O-]",
        "std_free_energy": -6.4600982666015625,
        "relative_population": 0.9999392179871653
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.78999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]