[
  {
    "molid": "mol35658",
    "smiles": "CCN(CCCNC(=O)C=NO)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CCCNC(=O)C=NO)Cc1ccccc1",
        "std_free_energy": -3.882270574569702,
        "relative_population": 0.5125365202807378
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CCCNC(=O)C=N[O-])Cc1ccccc1",
        "std_free_energy": -3.8321139812469482,
        "relative_population": 0.4874634797192621
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CCCNC(=O)C=NO)Cc1ccccc1",
        "std_free_energy": -9.194319725036621,
        "relative_population": 0.9847428713700277
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]