[
  {
    "molid": "mol30321",
    "smiles": "CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+](O)C1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1",
        "std_free_energy": -5.963204383850098,
        "relative_population": 0.9999533483417592
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+](O)C1",
        "std_free_energy": -2.862234115600586,
        "relative_population": 0.5000593066212734
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC1=[NH+]c2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1",
        "std_free_energy": -2.86199688911438,
        "relative_population": 0.4999406933787266
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.855,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]