[
  {
    "molid": "mol8355",
    "smiles": "Cn1nc2ncnc(O)c2n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cn1nc2ncnc(O)c2n1",
        "std_free_energy": -6.522664546966553,
        "relative_population": 0.999999355555502
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nc2[nH+]cnc(O)c2n1",
        "std_free_energy": 7.227635383605957,
        "relative_population": 0.3060770550239558
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1nc2nc[nH+]c(O)c2n1",
        "std_free_energy": 8.437459945678711,
        "relative_population": 0.09128735896433575
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cn1nc2ncnc(O)c2[nH+]1",
        "std_free_energy": 7.172479152679443,
        "relative_population": 0.3234333662005505
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cn1nc2c(O)ncnc2[nH+]1",
        "std_free_energy": 7.321159362792969,
        "relative_population": 0.2787493260098082
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nc2ncnc([O-])c2n1",
        "std_free_energy": -3.789116144180298,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]