[
  {
    "molid": "mol36457",
    "smiles": "CN1C(C)(C)C(c2ccccc2)=[N+]([O-])C1(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C(C)(C)C(c2ccccc2)=[N+]([O-])C1(C)C",
        "std_free_energy": 2.2487175464630127,
        "relative_population": 0.555497634400898
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1C(C)(C)C(c2ccccc2)=[N+](O)C1(C)C",
        "std_free_energy": 2.4716265201568604,
        "relative_population": 0.44450236559910195
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1C(C)(C)C(c2ccccc2)=[N+](O)C1(C)C",
        "std_free_energy": 11.19507884979248,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]