[
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    "molid": "mol16477",
    "smiles": "c1ccc(CN2CCC(Nc3nc(N4CCCCC4)nc4ccsc34)CC2)cc1",
    "microspecies": [
      {
        "id": "1_1",
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        "smiles": "c1ccc(CN2CCC(Nc3nc(N4CCCCC4)[nH+]c4ccsc34)CC2)cc1",
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        "smiles": "c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)nc4ccsc34)CC2)cc1",
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        "smiles": "c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)nc4ccsc34)CC2)cc1",
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        "id": "2_2",
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        "smiles": "c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)[nH+]c4ccsc34)CC2)cc1",
        "std_free_energy": -5.19498872756958,
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)nc4ccsc34)CC2)cc1",
        "std_free_energy": -4.302016258239746,
        "relative_population": 0.20830905776071174
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      {
        "id": "2_10",
        "charge": 2,
        "smiles": "c1ccc(C[NH+]2CCC(Nc3[nH+]c(N4CCCCC4)nc4ccsc34)CC2)cc1",
        "std_free_energy": -3.43643856048584,
        "relative_population": 0.08765819762249598
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.42,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]