[
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    "molid": "mol17322",
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    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12",
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        "relative_population": 1.0
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        "id": "1_1",
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        "id": "1_2",
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        "smiles": "Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12",
        "std_free_energy": -5.998213291168213,
        "relative_population": 0.097749555461806
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        "id": "1_5",
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        "std_free_energy": -5.8946099281311035,
        "relative_population": 0.08812932060854974
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        "id": "1_6",
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        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12",
        "std_free_energy": -7.247941970825195,
        "relative_population": 0.3410869161264122
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCC[NH+](C)Cc4ccc(Cl)cc4)c3)c(=O)n12",
        "std_free_energy": -6.611754417419434,
        "relative_population": 0.9486154813889321
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]