[
  {
    "molid": "mol20723",
    "smiles": "CCN(CC)CCS/C(=N\\O)C(=O)c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N\\[O-])C(=O)c1ccc(Cl)cc1",
        "std_free_energy": -4.212713241577148,
        "relative_population": 0.5590748915911355
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CCS/C(=N\\O)C(=O)c1ccc(Cl)cc1",
        "std_free_energy": -3.9753048419952393,
        "relative_population": 0.44092510840886434
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N\\O)C(=O)c1ccc(Cl)cc1",
        "std_free_energy": -6.9484734535217285,
        "relative_population": 0.9862668956363668
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]