[
  {
    "molid": "mol32940",
    "smiles": "CO[S+]1CC(CCc2ccccc2)(NS(=O)(=O)c2ccccc2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[S@+]1C[C@](CCc2ccccc2)([N-]S(=O)(=O)c2ccccc2)C1",
        "std_free_energy": 0.5276286602020264,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[S@+]1C[C@](CCc2ccccc2)(NS(=O)(=O)c2ccccc2)C1",
        "std_free_energy": -4.3273515701293945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]