[
  {
    "molid": "mol7251",
    "smiles": "Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)nc(N)n1",
        "std_free_energy": -6.143406867980957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])cc([SH]=CC(=O)c2ccc(Br)cc2)n1",
        "std_free_energy": 2.495086431503296,
        "relative_population": 0.24451077841332525
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)nc([NH3+])n1",
        "std_free_energy": 2.4188880920410156,
        "relative_population": 0.2638703095915652
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)[nH+]c(N)n1",
        "std_free_energy": 2.375014543533325,
        "relative_population": 0.27570495199516837
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)nc(N)[nH+]1",
        "std_free_energy": 2.6194658279418945,
        "relative_population": 0.2159139599999411
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]