[
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    "molid": "mol17319",
    "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12",
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        "relative_population": 1.0
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        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CC(C)C)CC4)c3)c(=O)n12",
        "std_free_energy": -7.866201877593994,
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        "id": "1_3",
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        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12",
        "std_free_energy": -7.252829074859619,
        "relative_population": 0.28568900084172677
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        "id": "1_5",
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        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12",
        "std_free_energy": -6.2973809242248535,
        "relative_population": 0.10988733997146179
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      {
        "id": "2_5",
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        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC([NH+](C)CC(C)C)CC4)c3)c(=O)n12",
        "std_free_energy": -5.900593280792236,
        "relative_population": 0.946746314113187
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]