[
  {
    "molid": "mol28280",
    "smiles": "Cc1ccc(N[S+]([O-])c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(N[S@@+]([O-])c2ccccc2)cc1",
        "std_free_energy": -6.039557933807373,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+][S@@+]([O-])c2ccccc2)cc1",
        "std_free_energy": 5.442755699157715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]