[
  {
    "molid": "mol33015",
    "smiles": "NC(=O)NCCCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=O)NCCC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.612093925476074,
        "relative_population": 0.9999871475821417
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=O)NCCC[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -2.6159770488739014,
        "relative_population": 0.9922529104702702
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(=O)NCCC[C@@H](N)C(=O)[O-]",
        "std_free_energy": -6.113603115081787,
        "relative_population": 0.9999992360484439
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.71000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.40999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.4300000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]