[
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    "molid": "mol16469",
    "smiles": "COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCCC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -6.934985637664795,
        "relative_population": 0.17569878778518966
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        "smiles": "COc1cc2nc([NH+]3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -6.7415900230407715,
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        "smiles": "COc1cc2nc(N3CCCCC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -5.899838447570801,
        "relative_population": 0.062403658641434566
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        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -6.466824531555176,
        "relative_population": 0.11001425955567999
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        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCCC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.9948835372924805,
        "relative_population": 0.5070801082017635
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "COc1cc2[nH+]c(N3CCCCC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -8.414878845214844,
        "relative_population": 0.6529242618954746
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "COc1cc2nc([NH+]3CCCCC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -6.8209075927734375,
        "relative_population": 0.13262026382406739
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      {
        "id": "2_7",
        "charge": 2,
        "smiles": "COc1cc2nc(N3CCCCC3)nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -6.947758674621582,
        "relative_population": 0.15055688212637722
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]