[
  {
    "molid": "mol7892",
    "smiles": "COc1ccc2nc(=N)n(C)cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc(=N)n(C)cc2c1",
        "std_free_energy": -1.0271518230438232,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc(=[NH2+])n(C)cc2c1",
        "std_free_energy": -8.927474975585938,
        "relative_population": 0.6868732107881448
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c(=N)n(C)cc2c1",
        "std_free_energy": -8.14193344116211,
        "relative_population": 0.3131267892118552
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]