[
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    "microspecies": [
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        "smiles": "c1[nH]cc(CCC[NH2+]c2nc3cc4c(cc3[nH]2)OCO4)[nH+]1",
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        "smiles": "c1[nH]cc(CCCNc2[nH]c3cc4c(cc3[nH+]2)OCO4)[nH+]1",
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      {
        "id": "2_3",
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        "smiles": "c1nc(CCC[NH2+]c2[nH]c3cc4c(cc3[nH+]2)OCO4)c[nH]1",
        "std_free_energy": -4.40146017074585,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.67999982833862,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]