[
  {
    "molid": "mol20732",
    "smiles": "CC(C)N(CCS/C(=N\\O)C(=O)c1ccc(Cl)cc1)C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[NH+](CCS/C(=N\\[O-])C(=O)c1ccc(Cl)cc1)C(C)C",
        "std_free_energy": -4.025167465209961,
        "relative_population": 0.5478465673643828
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)N(CCS/C(=N\\O)C(=O)c1ccc(Cl)cc1)C(C)C",
        "std_free_energy": -3.833193778991699,
        "relative_population": 0.45215343263561725
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH+](CCS/C(=N\\O)C(=O)c1ccc(Cl)cc1)C(C)C",
        "std_free_energy": -7.471207141876221,
        "relative_population": 0.9976755144575319
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]