[
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    "molid": "mol14382",
    "smiles": "CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21",
    "microspecies": [
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        "smiles": "CCOCCn1c([NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21",
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        "id": "1_4",
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        "smiles": "CCOCCn1c(N2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21",
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        "smiles": "CCOCCn1c(N2CCC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21",
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        "id": "2_2",
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        "smiles": "CCOCCn1c(N2CCC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21",
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      {
        "id": "2_3",
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        "smiles": "CCOCCn1c([NH+]2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
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        "pka_value": 4.90000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]