[
  {
    "molid": "mol7078",
    "smiles": "Nc1cc(O)nc(S)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(O)nc(S)n1",
        "std_free_energy": -5.344471454620361,
        "relative_population": 0.9921789832152351
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(O)nc(S)[nH+]1",
        "std_free_energy": 7.455539703369141,
        "relative_population": 0.49237485804362235
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(O)[nH+]c(S)n1",
        "std_free_energy": 7.889840126037598,
        "relative_population": 0.3189198796647462
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1cc(O)nc(S)n1",
        "std_free_energy": 8.5313720703125,
        "relative_population": 0.16790661571852927
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1cc([O-])nc(S)n1",
        "std_free_energy": -5.383139610290527,
        "relative_population": 0.8984976438914319
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1cc(O)nc([S-])n1",
        "std_free_energy": -3.2024545669555664,
        "relative_population": 0.10149799459646464
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]