[
  {
    "molid": "mol15646",
    "smiles": "CNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.670711517333984,
        "relative_population": 0.08460091399050475
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.806977272033691,
        "relative_population": 0.7163800519314878
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.526166915893555,
        "relative_population": 0.19901903407800758
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.810628414154053,
        "relative_population": 0.40418243268841936
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH2+]CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.198612213134766,
        "relative_population": 0.5957672919531927
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1999998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.19999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]