[
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    "molid": "mol33937",
    "smiles": "COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12",
        "std_free_energy": -7.251797199249268,
        "relative_population": 0.28296566643737625
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        "id": "1_2",
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        "smiles": "COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12",
        "std_free_energy": -7.956599235534668,
        "relative_population": 0.5725657674998786
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        "id": "1_3",
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        "smiles": "COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12",
        "std_free_energy": -6.579533576965332,
        "relative_population": 0.14446856606274505
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        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12",
        "std_free_energy": -7.020082950592041,
        "relative_population": 0.45440914341752653
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12",
        "std_free_energy": -7.202637672424316,
        "relative_population": 0.5454181297152166
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6100001335144,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]