[
  {
    "molid": "mol33772",
    "smiles": "Cc1cccc(NCS(=O)(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(NCS(=O)(=O)O)c1",
        "std_free_energy": -4.001224994659424,
        "relative_population": 0.7827811613651178
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cccc([NH2+]CS(=O)(=O)[O-])c1",
        "std_free_energy": -2.7192771434783936,
        "relative_population": 0.21721883863488214
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccc(NCS(=O)(=O)[O-])c1",
        "std_free_energy": -10.920648574829102,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.08000004291534,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]