[
  {
    "molid": "mol4776",
    "smiles": "Cn1cnc(=N)c2nccnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc(=N)c2nccnc21",
        "std_free_energy": -7.6219658851623535,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc(=N)c2ncc[nH+]c21",
        "std_free_energy": -1.7498892545700073,
        "relative_population": 0.31391901025755997
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(=N)c2nccnc21",
        "std_free_energy": -1.5666522979736328,
        "relative_population": 0.26135981695229593
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cnc(=[NH2+])c2nccnc21",
        "std_free_energy": -1.5804429054260254,
        "relative_population": 0.2649890950484088
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc(=N)c2[nH+]ccnc21",
        "std_free_energy": -1.0742521286010742,
        "relative_population": 0.15973207774173528
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]