[
  {
    "molid": "mol15212",
    "smiles": "NCCC[n+]1ccc2c([N+](=O)[O-])cccc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCC[n+]1ccc2c([N+](=O)[O-])cccc2c1",
        "std_free_energy": -2.386415481567383,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCC[n+]1ccc2c([N+](=O)[O-])cccc2c1",
        "std_free_energy": -7.516121864318848,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.73999977111816,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]