[
  {
    "molid": "mol28279",
    "smiles": "Cc1ccc([S+]([O-])Nc2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc([S@@+]([O-])Nc2ccccc2)cc1",
        "std_free_energy": -5.96933126449585,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([S@@+]([O-])[NH2+]c2ccccc2)cc1",
        "std_free_energy": 6.820789337158203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]