[
  {
    "molid": "mol3812",
    "smiles": "CCCON=Cc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCON=Cc1ccccn1",
        "std_free_energy": -7.1793084144592285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCO[NH+]=Cc1ccccn1",
        "std_free_energy": -0.03255791962146759,
        "relative_population": 0.24137749054754043
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCON=Cc1cccc[nH+]1",
        "std_free_energy": -1.177700161933899,
        "relative_population": 0.7586225094524596
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]