[
  {
    "molid": "mol38561",
    "smiles": "NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.448452949523926,
        "relative_population": 0.9996636336687544
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O",
        "std_free_energy": -2.355449676513672,
        "relative_population": 0.9979231680248055
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.03999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]