[
  {
    "molid": "mol8091",
    "smiles": "CSc1nc(N)c2ncc(O)nc2n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CSc1nc(N)c2ncc(O)nc2n1",
        "std_free_energy": -5.685335159301758,
        "relative_population": 0.996368929496446
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc(N)c2ncc(O)nc2[nH+]1",
        "std_free_energy": 5.2547125816345215,
        "relative_population": 0.21014437002805952
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CSc1nc(N)c2[nH+]cc(O)nc2n1",
        "std_free_energy": 6.111340045928955,
        "relative_population": 0.0892255386678789
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CSc1nc2nc(O)cnc2c(N)[nH+]1",
        "std_free_energy": 4.582842826843262,
        "relative_population": 0.4114405448138055
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "CSc1nc([NH3+])c2ncc(O)nc2n1",
        "std_free_energy": 5.052738189697266,
        "relative_population": 0.2571781827552905
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]