[
  {
    "molid": "mol20738",
    "smiles": "CC[N+](C)(CC)CCS/C(=N\\O)C(=O)c1ccc(C#N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[N+](C)(CC)CCS/C(=N\\[O-])C(=O)c1ccc(C#N)cc1",
        "std_free_energy": -4.080511093139648,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[N+](C)(CC)CCS/C(=N\\O)C(=O)c1ccc(C#N)cc1",
        "std_free_energy": -5.9308624267578125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]