[
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    "molid": "mol17862",
    "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCc4cccnc4C3)nc(N3CCc4cccnc4C3)n2)cc1",
    "microspecies": [
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4cccnc4C3)nc([NH+]3CCc4ccc[nH+]c4C3)n2)cc1",
        "std_free_energy": 6.2621941566467285,
        "relative_population": 0.15371354223508668
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      {
        "id": "3_2",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCc4ccc[nH+]c4C3)nc([NH+]3CCc4ccc[nH+]c4C3)n2)cc1",
        "std_free_energy": 6.902454376220703,
        "relative_population": 0.0810308977239876
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      {
        "id": "3_19",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCc4cccnc4C3)[nH+]c([NH+]3CCc4ccc[nH+]c4C3)n2)cc1",
        "std_free_energy": 7.069382667541504,
        "relative_population": 0.06857323127988307
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      {
        "id": "3_29",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4cccnc4C3)nc([NH+]3CCc4ccc[nH+]c4C3)n2)cc1",
        "std_free_energy": 5.312989711761475,
        "relative_population": 0.39714251645400933
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      {
        "id": "3_31",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4ccc[nH+]c4C3)nc(N3CCc4cccnc4C3)[nH+]2)cc1",
        "std_free_energy": 7.354989528656006,
        "relative_population": 0.05153676223833204
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      {
        "id": "4_3",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4cccnc4C3)[nH+]c([NH+]3CCc4cccnc4C3)[nH+]2)cc1",
        "std_free_energy": 8.695548057556152,
        "relative_population": 0.15243485119347683
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      {
        "id": "4_5",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4cccnc4C3)[nH+]c([NH+]3CCc4cccnc4C3)[nH+]2)cc1",
        "std_free_energy": 8.79398250579834,
        "relative_population": 0.13814486089749062
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      {
        "id": "4_8",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4ccc[nH+]c4C3)[nH+]c(N3CCc4cccnc4C3)[nH+]2)cc1",
        "std_free_energy": 8.209063529968262,
        "relative_population": 0.2479486893728307
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      {
        "id": "4_23",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4cccnc4C3)[nH+]c([NH+]3CCc4ccc[nH+]c4C3)n2)cc1",
        "std_free_energy": 9.244266510009766,
        "relative_population": 0.08806003933635724
      },
      {
        "id": "4_29",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCc4cccnc4C3)[nH+]c(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1",
        "std_free_energy": 9.122471809387207,
        "relative_population": 0.09946576828660303
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.94,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]