[
  {
    "molid": "mol34699",
    "smiles": "CC(=O)C=C(S)Nc1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)C=C(S)Nc1ccc(Br)cc1",
        "std_free_energy": -4.733990669250488,
        "relative_population": 0.999251221724772
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)C=C([S-])Nc1ccc(Br)cc1",
        "std_free_energy": -5.881363868713379,
        "relative_population": 0.9991644340833195
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.28999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]