[
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    "molid": "mol17315",
    "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(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)C)CC4)c3)c(=O)n12",
        "std_free_energy": -3.428494930267334,
        "relative_population": 1.0
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        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12",
        "std_free_energy": -6.157818794250488,
        "relative_population": 0.08405990429326295
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        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)C)CC4)c3)c(=O)n12",
        "std_free_energy": -7.974308967590332,
        "relative_population": 0.5169881038919382
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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)C)CC4)c3)c(=O)n12",
        "std_free_energy": -6.022043704986572,
        "relative_population": 0.07338757194689731
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        "id": "1_6",
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        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)C)CC4)c3)c(=O)n12",
        "std_free_energy": -7.3525471687316895,
        "relative_population": 0.27762133073520817
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC([NH+](C)C)CC4)c3)c(=O)n12",
        "std_free_energy": -7.0060296058654785,
        "relative_population": 0.9301250943224556
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]