[
  {
    "molid": "mol36838",
    "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCC(=O)[N-]c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 0.947970449924469,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -7.388497352600098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.8199996948242,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]