[
  {
    "molid": "mol8252",
    "smiles": "Cn1c(N)nc2ncnc-2c1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cn1c(N)nc2ncnc-2c1O",
        "std_free_energy": -7.118880748748779,
        "relative_population": 0.9999966982807293
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(N)nc2[nH+]cnc-2c1O",
        "std_free_energy": 0.9650445580482483,
        "relative_population": 0.32596247465911704
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)nc2nc[nH+]c-2c1O",
        "std_free_energy": 1.3925843238830566,
        "relative_population": 0.2125638684246828
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c2ncnc-2c1O",
        "std_free_energy": 1.2426326274871826,
        "relative_population": 0.24695205214031746
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc2ncnc-2c1O",
        "std_free_energy": 1.3835936784744263,
        "relative_population": 0.21448357154634864
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(N)nc2ncnc-2c1[O-]",
        "std_free_energy": -0.775496780872345,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]