[
  {
    "molid": "mol34811",
    "smiles": "CC(N/C(=C\\[N+](=O)[O-])Nc1cccc(C#N)c1)C(C)(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](N/C(=C\\[N+](=O)[O-])Nc1cccc(C#N)c1)C(C)(C)C",
        "std_free_energy": -6.757088661193848,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H]([N-]/C(=C\\[N+](=O)[O-])Nc1cccc(C#N)c1)C(C)(C)C",
        "std_free_energy": 2.988722324371338,
        "relative_population": 0.711935087341323
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H](N/C(=C\\[N+](=O)[O-])[N-]c1cccc(C#N)c1)C(C)(C)C",
        "std_free_energy": 3.8935232162475586,
        "relative_population": 0.288064912658677
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.88000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]