[
  {
    "molid": "mol32939",
    "smiles": "CO[S+]1CC(CCc2ccccc2)(NS(C)(=O)=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[S@+]1C[C@@](CCc2ccccc2)([N-]S(C)(=O)=O)C1",
        "std_free_energy": -0.8511680364608765,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[S@+]1C[C@@](CCc2ccccc2)(NS(C)(=O)=O)C1",
        "std_free_energy": -3.936610221862793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]