[
  {
    "molid": "mol5771",
    "smiles": "N=C1CC(=O)C=CC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C1CC(=O)C=CC1=O",
        "std_free_energy": -5.497573375701904,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH2+]=C1CC(=O)C=CC1=O",
        "std_free_energy": -0.18666678667068481,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]