[
  {
    "molid": "mol9831",
    "smiles": "CN(C)CCCC(=O)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCC(=O)NO",
        "std_free_energy": -3.299654245376587,
        "relative_population": 0.47881388375662354
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)CCCC(=O)N[O-]",
        "std_free_energy": -3.3844494819641113,
        "relative_population": 0.5211861162433764
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCC(=O)NO",
        "std_free_energy": -9.548110961914062,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.39999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]