[
  {
    "molid": "mol29392",
    "smiles": "O=C(O)C1CSC(c2cc(Br)ccc2O)N1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1CS[C@@H](c2cc(Br)ccc2O)[NH2+]1",
        "std_free_energy": -7.509552955627441,
        "relative_population": 0.9762662459096948
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1CS[C@@H](c2cc(Br)ccc2O)N1",
        "std_free_energy": -10.22503662109375,
        "relative_population": 0.9986826360426728
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]