[
  {
    "molid": "mol27605",
    "smiles": "OCCSC(=S)NCc1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCSC(=S)NCc1ccc(Br)cc1",
        "std_free_energy": -6.967926502227783,
        "relative_population": 0.9999999991421674
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "OCCSC(=S)[N-]Cc1ccc(Br)cc1",
        "std_free_energy": 4.375723838806152,
        "relative_population": 0.9742305118730614
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]