[
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    "molid": "mol2617",
    "smiles": "Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cnnc21",
    "microspecies": [
      {
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        "std_free_energy": 0.5325603485107422,
        "relative_population": 0.19667795785036513
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        "id": "1_2",
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        "smiles": "Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1c[nH+]nc21",
        "std_free_energy": 0.6306480169296265,
        "relative_population": 0.1783022227184308
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        "id": "1_3",
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        "id": "1_4",
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        "smiles": "Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cnnc21",
        "std_free_energy": -0.18413467705249786,
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        "id": "2_1",
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        "smiles": "Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1c[nH+][nH+]c21",
        "std_free_energy": 11.29654312133789,
        "relative_population": 0.7824641264936307
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cn[nH+]c21",
        "std_free_energy": 13.8059720993042,
        "relative_population": 0.06362580319369802
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.16,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]