[
  {
    "molid": "mol20740",
    "smiles": "CN(C)CCS/C(=N\\O)C(=O)c1cccc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCS/C(=N\\O)C(=O)c1cccc2ccccc12",
        "std_free_energy": -4.480803966522217,
        "relative_population": 0.705982873376211
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)CCS/C(=N\\[O-])C(=O)c1cccc2ccccc12",
        "std_free_energy": -3.604851007461548,
        "relative_population": 0.29401712662378887
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCS/C(=N\\O)C(=O)c1cccc2ccccc12",
        "std_free_energy": -6.442450523376465,
        "relative_population": 0.9919606619560588
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]