[
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    "molid": "mol35935",
    "smiles": "O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1",
    "microspecies": [
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        "id": "1_1",
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        "smiles": "O=[N+]([O-])c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1",
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        "id": "1_2",
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        "smiles": "O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1",
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        "id": "1_3",
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        "smiles": "O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1",
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        "id": "2_1",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)[nH+]c2c1",
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        "id": "2_2",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)[nH+]c2c1",
        "std_free_energy": -0.9408777356147766,
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -0.22408924996852875,
        "relative_population": 0.09899030967525885
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.76000022888184,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]