[
  {
    "molid": "mol7963",
    "smiles": "COc1ccc2c(c1)C=NOC=N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)C=NOC=N2",
        "std_free_energy": -7.295044898986816,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)C=[NH+]OC=N2",
        "std_free_energy": 2.6833038330078125,
        "relative_population": 0.43371559641319213
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)C=NOC=[NH+]2",
        "std_free_energy": 2.4165964126586914,
        "relative_population": 0.5662844035868078
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]