[
  {
    "molid": "mol8342",
    "smiles": "Cn1nc2ncnc(N)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nc2ncnc(N)c2n1",
        "std_free_energy": -7.228784561157227,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nc2ncnc([NH3+])c2n1",
        "std_free_energy": 1.5060386657714844,
        "relative_population": 0.1385701547041712
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nc2nc[nH+]c(N)c2n1",
        "std_free_energy": 1.0667381286621094,
        "relative_population": 0.2150084364484072
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1nc2c(N)ncnc2[nH+]1",
        "std_free_energy": 1.0958800315856934,
        "relative_population": 0.2088330990352332
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1nc2[nH+]cnc(N)c2n1",
        "std_free_energy": 0.9761010408401489,
        "relative_population": 0.2354066288745953
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cn1nc2ncnc(N)c2[nH+]1",
        "std_free_energy": 1.128248691558838,
        "relative_population": 0.2021816809375931
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]