[
  {
    "molid": "mol37261",
    "smiles": "C[C@H](N)C(=O)N[C@@H](C)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)N[C@@H](C)C(=O)[O-]",
        "std_free_energy": -11.11036491394043,
        "relative_population": 0.9999068419889163
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(O)=[OH+]",
        "std_free_energy": -0.5009316802024841,
        "relative_population": 0.09402474540939541
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O",
        "std_free_energy": -2.7429449558258057,
        "relative_population": 0.8849855102592677
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.24000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]