[
  {
    "molid": "mol20725",
    "smiles": "CN(C)CCS/C(=N\\O)C(=O)c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)CCS/C(=N\\[O-])C(=O)c1ccc(F)cc1",
        "std_free_energy": -3.881591796875,
        "relative_population": 0.41033797643710573
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)CCS/C(=N\\O)C(=O)c1ccc(F)cc1",
        "std_free_energy": -4.244160175323486,
        "relative_population": 0.5896620235628942
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCS/C(=N\\O)C(=O)c1ccc(F)cc1",
        "std_free_energy": -6.560393333435059,
        "relative_population": 0.9987562903755367
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]