[
  {
    "molid": "mol36433",
    "smiles": "CN(CCCNC(=O)C=NO)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](CCCNC(=O)C=N[O-])Cc1ccccc1",
        "std_free_energy": -3.6410274505615234,
        "relative_population": 0.37791120566131275
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(CCCNC(=O)C=NO)Cc1ccccc1",
        "std_free_energy": -4.139451026916504,
        "relative_population": 0.6220887943386872
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](CCCNC(=O)C=NO)Cc1ccccc1",
        "std_free_energy": -9.036271095275879,
        "relative_population": 0.9845616022334842
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.40999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]