[
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    "molid": "mol18081",
    "smiles": "CNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12",
    "microspecies": [
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        "std_free_energy": -8.404921531677246,
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        "smiles": "C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12",
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        "smiles": "CNc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12",
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        "id": "2_3",
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        "smiles": "C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12",
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        "id": "2_4",
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        "smiles": "CNc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.22,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.21999979019165,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]