[
  {
    "molid": "mol37431",
    "smiles": "NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.065326690673828,
        "relative_population": 0.999586594249487
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "[NH3+]CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O",
        "std_free_energy": -2.3522682189941406,
        "relative_population": 0.9965248276035101
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.03999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]