[
  {
    "molid": "mol38421",
    "smiles": "CN1CCN(C2=NC(C)(C)N([O])C2(C)C)/C1=N/C1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(C2=NC(C)(C)N([O])C2(C)C)/C1=N/C1CCCCC1",
        "std_free_energy": -0.8602777719497681,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCN(C2=[NH+]C(C)(C)N([O])C2(C)C)/C1=N/C1CCCCC1",
        "std_free_energy": -8.358322143554688,
        "relative_population": 0.2874970759846937
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CCN(C2=NC(C)(C)N([O])C2(C)C)/C1=[NH+]/C1CCCCC1",
        "std_free_energy": -9.244640350341797,
        "relative_population": 0.697519797276453
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]