[
  {
    "molid": "mol8084",
    "smiles": "Nc1ncnc2ncc(O)nc12",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "Nc1ncnc2ncc(O)nc12",
        "std_free_energy": -5.930485248565674,
        "relative_population": 0.9984058258300684
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2ncc(O)nc12",
        "std_free_energy": 2.10939884185791,
        "relative_population": 0.21067303649888272
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2ncc(O)nc12",
        "std_free_energy": 1.6585878133773804,
        "relative_population": 0.3306691636825223
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncnc2[nH+]cc(O)nc12",
        "std_free_energy": 2.7654762268066406,
        "relative_population": 0.10931459923985225
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2ncc(O)nc12",
        "std_free_energy": 1.8870025873184204,
        "relative_population": 0.26314457503621846
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "Nc1ncnc2ncc(O)[nH+]c12",
        "std_free_energy": 3.004423141479492,
        "relative_population": 0.08608051179290789
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]