[
  {
    "molid": "mol35235",
    "smiles": "NCC(=O)NC(CO)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)N[C@H](CO)C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.028559684753418,
        "relative_population": 0.9998975334538938
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)N[C@H](CO)C(=O)NCC(=O)O",
        "std_free_energy": -2.56371808052063,
        "relative_population": 0.9498846256370908
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "NCC(=O)N[C@H](CO)C(=O)NCC(=O)[O-]",
        "std_free_energy": -7.643718242645264,
        "relative_population": 0.9998047541425388
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.98999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]