[
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    "molid": "mol35016",
    "smiles": "CC(C)(C)CN/C(=N\\C#N)Nc1cccnc1",
    "microspecies": [
      {
        "id": "1_1",
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        "smiles": "CC(C)(C)CN/C(=N\\C#N)Nc1ccc[nH+]c1",
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        "id": "2_1",
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        "smiles": "CC(C)(C)CN/C(Nc1ccc[nH+]c1)=[NH+]\\C#N",
        "std_free_energy": 13.040809631347656,
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        "id": "2_2",
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        "smiles": "CC(C)(C)CN/C(Nc1cccnc1)=[NH+]\\C#[NH+]",
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        "relative_population": 0.6797004387732763
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        "id": "2_3",
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        "smiles": "CC(C)(C)CN/C(=N\\C#[NH+])Nc1ccc[nH+]c1",
        "std_free_energy": 13.67380428314209,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.82999992370605,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]