[
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    "molid": "mol17652",
    "smiles": "Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1",
        "std_free_energy": -6.942808151245117,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)c[nH+]2)n1",
        "std_free_energy": -1.987668514251709,
        "relative_population": 0.11159487839706012
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(NC2CCCC2)sc1-c1ccnc([NH2+]c2ccc(N3CCOCC3)cn2)n1",
        "std_free_energy": -2.313884973526001,
        "relative_population": 0.15463872898332187
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1",
        "std_free_energy": -1.9348387718200684,
        "relative_population": 0.10585237280064438
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc([NH2+]C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1",
        "std_free_energy": -2.598473072052002,
        "relative_population": 0.2055480269044058
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc([NH+]3CCOCC3)cn2)n1",
        "std_free_energy": -2.5054285526275635,
        "relative_population": 0.18728568807735108
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)[nH+]1",
        "std_free_energy": -2.143023729324341,
        "relative_population": 0.13035094257569968
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cc1nc(NC2CCCC2)sc1-c1cc[nH+]c(Nc2ccc(N3CCOCC3)cn2)n1",
        "std_free_energy": -1.9241728782653809,
        "relative_population": 0.10472936226151718
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]