[
  {
    "molid": "mol32185",
    "smiles": "CCN(CC)CCS/C(=N\\O)C(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N\\[O-])C(C)=O",
        "std_free_energy": -4.307513236999512,
        "relative_population": 0.5555932377426827
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CCS/C(=N\\O)C(C)=O",
        "std_free_energy": -4.084217071533203,
        "relative_population": 0.44440676225731734
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N\\O)C(C)=O",
        "std_free_energy": -7.319441795349121,
        "relative_population": 0.9920630162367485
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]