[
  {
    "molid": "mol7134",
    "smiles": "CC(C)n1cccnc1=NCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)n1cccnc1=NCc1ccccc1",
        "std_free_energy": -0.7469021677970886,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)n1ccc[nH+]c1=NCc1ccccc1",
        "std_free_energy": -8.139782905578613,
        "relative_population": 0.32037843088821405
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)n1cccnc1=[NH+]Cc1ccccc1",
        "std_free_energy": -8.891816139221191,
        "relative_population": 0.6796215691117858
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]