[
  {
    "molid": "mol19012",
    "smiles": "O=C1N=S(=O)(Nc2ccccc2)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1N=[S@](=O)(Nc2ccccc2)c2ccccc21",
        "std_free_energy": -5.260411262512207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1N=[S@](=O)([NH2+]c2ccccc2)c2ccccc21",
        "std_free_energy": 9.299546241760254,
        "relative_population": 0.44735018241904867
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1[NH+]=[S@](=O)(Nc2ccccc2)c2ccccc21",
        "std_free_energy": 9.088163375854492,
        "relative_population": 0.5526498175809513
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]