[
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    "molid": "mol15519",
    "smiles": "C(=C\\c1nnnn1-c1ccccc1)\\c1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
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        "smiles": "C(=C\\c1nn[nH+]n1-c1ccccc1)\\c1ccccc1",
        "std_free_energy": 14.714519500732422,
        "relative_population": 0.2953140144070617
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        "id": "1_2",
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        "smiles": "C(=C\\c1[nH+]nnn1-c1ccccc1)\\c1ccccc1",
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        "id": "1_3",
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        "smiles": "C(=C\\c1n[nH+]nn1-c1ccccc1)\\c1ccccc1",
        "std_free_energy": 14.408405303955078,
        "relative_population": 0.40107700552681314
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        "id": "2_1",
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        "smiles": "C(=C\\c1[nH+][nH+]nn1-c1ccccc1)\\c1ccccc1",
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        "relative_population": 0.3285544762353987
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        "id": "2_2",
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        "smiles": "C(=C\\c1n[nH+][nH+]n1-c1ccccc1)\\c1ccccc1",
        "std_free_energy": 21.329410552978516,
        "relative_population": 0.32516798954368387
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      {
        "id": "2_3",
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        "smiles": "C(=C\\c1[nH+]n[nH+]n1-c1ccccc1)\\c1ccccc1",
        "std_free_energy": 21.266511917114258,
        "relative_population": 0.3462775342209176
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    ],
    "macro_pka_values": [
      {
        "pka_value": -2.81,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]