[
  {
    "molid": "mol7299",
    "smiles": "Nc1cc(N)nc(S)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(N)nc(S)n1",
        "std_free_energy": -7.360119342803955,
        "relative_population": 0.9999280132778029
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])nc(S)n1",
        "std_free_energy": 1.8854999542236328,
        "relative_population": 0.7583215853625793
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(N)[nH+]c(S)n1",
        "std_free_energy": 3.0688693523406982,
        "relative_population": 0.23223229740831414
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(N)nc([S-])n1",
        "std_free_energy": 0.033443912863731384,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]