[
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    "molid": "mol35538",
    "smiles": "Nc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "Nc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1",
        "std_free_energy": -5.054867267608643,
        "relative_population": 1.0
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        "smiles": "Nc1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1",
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        "relative_population": 0.30452420680129827
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      {
        "id": "1_2",
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        "smiles": "Nc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1",
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        "id": "1_3",
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        "smiles": "[NH3+]c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1",
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      {
        "id": "1_4",
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        "smiles": "Nc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -7.499619483947754,
        "relative_population": 0.3663834375525183
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]