[
  {
    "molid": "mol8864",
    "smiles": "CN(N)c1ccccc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(N)c1ccccc1[N+](=O)[O-]",
        "std_free_energy": -6.341054916381836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN([NH3+])c1ccccc1[N+](=O)[O-]",
        "std_free_energy": 1.8571903705596924,
        "relative_population": 0.4755844501809891
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](N)c1ccccc1[N+](=O)[O-]",
        "std_free_energy": 1.7594504356384277,
        "relative_population": 0.5244155498190108
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.32000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]