[
  {
    "molid": "mol37700",
    "smiles": "N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CC(=O)O)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -6.755043029785156,
        "relative_population": 0.5243151812720892
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": -6.656396865844727,
        "relative_population": 0.47506271672756684
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+][C@@H](CC(=O)O)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": 3.188295841217041,
        "relative_population": 0.992513655300113
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.45000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]