[
  {
    "molid": "mol8335",
    "smiles": "Nc1nc(N)c2ncsc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2ncsc2n1",
        "std_free_energy": -7.313610076904297,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc2scnc2c(N)[nH+]1",
        "std_free_energy": 0.3877279460430145,
        "relative_population": 0.11250822426505394
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2scnc12",
        "std_free_energy": -0.42508113384246826,
        "relative_population": 0.2536195738247797
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2ncsc2n1",
        "std_free_energy": -0.6967765688896179,
        "relative_population": 0.33279638232934405
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N)c2ncsc2[nH+]1",
        "std_free_energy": -0.07659201323986053,
        "relative_population": 0.17899292552152213
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N)c2[nH+]csc2n1",
        "std_free_energy": 0.3060539960861206,
        "relative_population": 0.12208289405930013
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]