[
  {
    "molid": "mol21019",
    "smiles": "CC(C)NC1=NS(=O)(=O)c2cc(Br)ccc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC1=NS(=O)(=O)c2cc(Br)ccc2N1",
        "std_free_energy": -6.512746334075928,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)NC1=NS(=O)(=O)c2cc(Br)ccc2[N-]1",
        "std_free_energy": 0.6004842519760132,
        "relative_population": 0.9826592296628158
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]