[
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    "molid": "mol36421",
    "smiles": "CN(C)c1nc(N2CCCCC2)nc2c(N(C)C)nc(N3CCCCC3)nc12",
    "microspecies": [
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        "smiles": "CN(C)c1nc(N2CCCCC2)nc2c(N(C)C)nc(N3CCCCC3)nc12",
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        "smiles": "CN(C)c1nc([NH+]2CCCCC2)nc2c(N(C)C)nc(N3CCCCC3)nc12",
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        "id": "1_4",
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        "std_free_energy": -2.794891119003296,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]