[
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    "molid": "mol15103",
    "smiles": "Cc1ccccc1C(=NCCCN(C)C)c1ccccc1N",
    "microspecies": [
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        "smiles": "Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1N",
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        "smiles": "Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1N",
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        "id": "1_3",
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        "smiles": "Cc1ccccc1C(=NCCCN(C)C)c1ccccc1[NH3+]",
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        "id": "2_1",
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        "smiles": "Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1N",
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        "relative_population": 0.4783241709025246
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        "id": "2_2",
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        "smiles": "Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1[NH3+]",
        "std_free_energy": -0.07085470855236053,
        "relative_population": 0.09312976911593844
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        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1[NH3+]",
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        "id": "3_1",
        "charge": 3,
        "smiles": "Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1[NH3+]",
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        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.82,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.8199999332428,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]