[
  {
    "molid": "mol8308",
    "smiles": "Cn1cnc(O)c2ncnc1-2",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cn1cnc(O)c2ncnc1-2",
        "std_free_energy": -7.111441612243652,
        "relative_population": 0.9999997663961709
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc(O)c2[nH+]cnc1-2",
        "std_free_energy": 3.547241449356079,
        "relative_population": 0.42623379016947266
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc(O)c2nc[nH+]c1-2",
        "std_free_energy": 3.289900302886963,
        "relative_population": 0.5513275766165391
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc([O-])c2ncnc1-2",
        "std_free_energy": -1.8355761766433716,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]