[
  {
    "molid": "mol21229",
    "smiles": "N#Cc1ccc(Nc2nc(N)nc(Oc3c(Cl)cccc3Cl)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(Nc2nc(N)nc(Oc3c(Cl)cccc3Cl)n2)cc1",
        "std_free_energy": -6.367178440093994,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc([NH3+])nc(Oc3c(Cl)cccc3Cl)n2)cc1",
        "std_free_energy": 4.0425615310668945,
        "relative_population": 0.13265933487527146
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(N)[nH+]c(Oc3c(Cl)cccc3Cl)n2)cc1",
        "std_free_energy": 3.416151285171509,
        "relative_population": 0.2481900283817937
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(N)nc(Oc3c(Cl)cccc3Cl)[nH+]2)cc1",
        "std_free_energy": 3.6540184020996094,
        "relative_population": 0.1956500451248735
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N#Cc1ccc([NH2+]c2nc(N)nc(Oc3c(Cl)cccc3Cl)n2)cc1",
        "std_free_energy": 3.950209617614746,
        "relative_population": 0.145494220443101
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(N)[nH+]2)cc1",
        "std_free_energy": 3.302701950073242,
        "relative_population": 0.27800637117496035
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]