[
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    "molid": "mol16886",
    "smiles": "COc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1",
    "microspecies": [
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        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4[O-])cc[nH+]c3c2)cc1",
        "std_free_energy": -1.9289677143096924,
        "relative_population": 0.21780237941036973
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        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1",
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        "relative_population": 0.31328618506974326
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        "id": "0_3",
        "charge": 0,
        "smiles": "COc1ccc(-c2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4[O-])ccnc3c2)cc1",
        "std_free_energy": -2.6664810180664062,
        "relative_population": 0.4553659762037024
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4O)cc[nH+]c3c2)cc1",
        "std_free_energy": -8.82666301727295,
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        "id": "1_4",
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        "smiles": "COc1ccc(-c2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4O)ccnc3c2)cc1",
        "std_free_energy": -8.795217514038086,
        "relative_population": 0.31071876844910534
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1ccc(-c2ccc3c([NH2+]CCCNCc4cccc(OC)c4O)ccnc3c2)cc1",
        "std_free_energy": -8.88580322265625,
        "relative_population": 0.34017967372948443
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]