[
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    "smiles": "O=[N+]([O-])c1ccc(Nc2nc(NCCCn3ccnc3)nc(NCCCn3ccnc3)n2)cc1",
    "microspecies": [
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        "id": "3_13",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)nc(NCCCn3cc[nH+]c3)[nH+]2)cc1",
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        "id": "3_17",
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        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)[nH+]c(NCCCn3cc[nH+]c3)n2)cc1",
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        "id": "4_8",
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        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCn3ccnc3)nc(NCCCn3cc[nH+]c3)[nH+]2)cc1",
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        "relative_population": 0.08432033336190806
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      {
        "id": "4_16",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCCn3ccnc3)[nH+]c(NCCCn3ccnc3)[nH+]2)cc1",
        "std_free_energy": 6.220043182373047,
        "relative_population": 0.11903201804967392
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      {
        "id": "4_22",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCn3cc[nH+]c3)nc(NCCCn3ccnc3)[nH+]2)cc1",
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        "relative_population": 0.15465887612115958
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      {
        "id": "4_26",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3cc[nH+]c3)nc([NH2+]CCCn3ccnc3)[nH+]2)cc1",
        "std_free_energy": 7.067604064941406,
        "relative_population": 0.051000306045280885
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      {
        "id": "4_31",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCn3ccnc3)[nH+]c(NCCCn3cc[nH+]c3)[nH+]2)cc1",
        "std_free_energy": 5.997897624969482,
        "relative_population": 0.148641605097792
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    ],
    "macro_pka_values": [
      {
        "pka_value": 1.96,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]