[
  {
    "molid": "mol7068",
    "smiles": "Cn1c(N)c(C=O)cnc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)c(C=O)cnc1=N",
        "std_free_energy": -3.0181937217712402,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(N)c(C=O)c[nH+]c1=N",
        "std_free_energy": -8.053882598876953,
        "relative_population": 0.34532409097531874
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)c(C=O)cnc1=[NH2+]",
        "std_free_energy": -8.593923568725586,
        "relative_population": 0.5926027881405812
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c([NH3+])c(C=O)cnc1=N",
        "std_free_energy": -6.337712287902832,
        "relative_population": 0.06207312088410015
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]