[
  {
    "molid": "mol33972",
    "smiles": "NCCNCC(=O)O",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CC[NH2+]CC(=O)[O-]",
        "std_free_energy": -12.218306541442871,
        "relative_population": 0.9996570729058628
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]CC(=O)O",
        "std_free_energy": -0.3617948889732361,
        "relative_population": 0.9999990272342588
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.34999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]