[
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    "molid": "mol16486",
    "smiles": "c1ccc(CN2CCC(Nc3nc(N4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1",
    "microspecies": [
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        "relative_population": 0.06774259761685408
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        "id": "2_3",
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        "smiles": "c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)[nH+]c4cc5c(cc34)OCO5)CC2)cc1",
        "std_free_energy": -8.084725379943848,
        "relative_population": 0.48369973419953877
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        "id": "2_6",
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        "smiles": "c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1",
        "std_free_energy": -7.510882377624512,
        "relative_population": 0.27249528957602004
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      {
        "id": "2_9",
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        "smiles": "c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1",
        "std_free_energy": -7.093705177307129,
        "relative_population": 0.17954827758598432
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.45,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]