[
  {
    "molid": "mol8138",
    "smiles": "C1=Nc2nccnc2CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=Nc2nccnc2CN1",
        "std_free_energy": -7.386209487915039,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=Nc2ncc[nH+]c2CN1",
        "std_free_energy": -2.1291399002075195,
        "relative_population": 0.4030362527710131
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1=Nc2[nH+]ccnc2CN1",
        "std_free_energy": -1.3536295890808105,
        "relative_population": 0.18558559496821708
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C1=[NH+]c2nccnc2CN1",
        "std_free_energy": -2.1496262550354004,
        "relative_population": 0.41137815226076974
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]