[
  {
    "molid": "mol20741",
    "smiles": "CN(C)CCCS/C(=N\\O)C(=O)c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)CCCS/C(=N\\[O-])C(=O)c1ccc(Br)cc1",
        "std_free_energy": -4.144772529602051,
        "relative_population": 0.6396035654526664
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)CCCS/C(=N\\O)C(=O)c1ccc(Br)cc1",
        "std_free_energy": -3.5711286067962646,
        "relative_population": 0.36039643454733356
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCS/C(=N\\O)C(=O)c1ccc(Br)cc1",
        "std_free_energy": -7.076353549957275,
        "relative_population": 0.9916010586565852
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]