[
  {
    "molid": "mol34493",
    "smiles": "COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c(C)c(C)nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c(C)c(C)[nH+]c12",
        "std_free_energy": -7.011186599731445,
        "relative_population": 0.2181615059631094
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c(C)c(C)nc12",
        "std_free_energy": -7.82893180847168,
        "relative_population": 0.49422004353769483
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c(C)c(C)nc12",
        "std_free_energy": -7.287585735321045,
        "relative_population": 0.28761845049919565
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c(C)c(C)[nH+]c12",
        "std_free_energy": -8.332268714904785,
        "relative_population": 0.5645837764293453
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c(C)c(C)nc12",
        "std_free_energy": -8.072481155395508,
        "relative_population": 0.43541570623644493
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6399998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]