[
  {
    "molid": "mol3814",
    "smiles": "CCCON=Cc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCON=Cc1cccnc1",
        "std_free_energy": -6.905193328857422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCON=Cc1ccc[nH+]c1",
        "std_free_energy": -1.5143368244171143,
        "relative_population": 0.652634735013968
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCO[NH+]=Cc1cccnc1",
        "std_free_energy": -0.8836960792541504,
        "relative_population": 0.347365264986032
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]