[
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    "molid": "mol21227",
    "smiles": "N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1",
        "std_free_energy": -7.074246406555176,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc([NH3+])nc(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1",
        "std_free_energy": 0.11582910269498825,
        "relative_population": 0.3475533283574951
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc([NH2+]c2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1",
        "std_free_energy": 1.4432874917984009,
        "relative_population": 0.09215387433565929
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)[nH+]2)cc1",
        "std_free_energy": 0.7749788165092468,
        "relative_population": 0.17978620632313422
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(Cc3c(Cl)ccc4[nH]ccc34)nc(N)[nH+]2)cc1",
        "std_free_energy": 0.9524319767951965,
        "relative_population": 0.15055300908826785
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(N)[nH+]c(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1",
        "std_free_energy": 0.5288697481155396,
        "relative_population": 0.22995358189544354
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]