[
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    "molid": "mol35918",
    "smiles": "Cc1cccnc1N=Cc1cccc([N+](=O)[O-])c1O",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "Cc1cccnc1N=Cc1cccc([N+](=O)[O-])c1O",
        "std_free_energy": -5.044159889221191,
        "relative_population": 0.6132379630715905
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      {
        "id": "0_2",
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        "smiles": "Cc1cccnc1[NH+]=Cc1cccc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -3.8114123344421387,
        "relative_population": 0.17875309570853487
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ccc[nH+]c1N=Cc1cccc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -3.9629878997802734,
        "relative_population": 0.20800894121987468
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        "id": "1_1",
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        "smiles": "Cc1cccnc1[NH+]=Cc1cccc([N+](=O)[O-])c1O",
        "std_free_energy": 2.395030975341797,
        "relative_population": 0.19548601007387056
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        "id": "1_2",
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        "smiles": "Cc1ccc[nH+]c1N=Cc1cccc([N+](=O)[O-])c1O",
        "std_free_energy": 0.9834692478179932,
        "relative_population": 0.8019534346636693
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.57800006866455,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]