[
  {
    "molid": "mol37644",
    "smiles": "C[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-]",
        "std_free_energy": -11.303193092346191,
        "relative_population": 0.9999375410304989
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O",
        "std_free_energy": -2.8221685886383057,
        "relative_population": 0.9357245681835473
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.39000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]