[
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    "molid": "mol21228",
    "smiles": "N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc(Cl)c3Cl)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc(Cl)c3Cl)n2)cc1",
        "std_free_energy": -6.359372138977051,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc([NH3+])nc(Cc3c(Cl)ccc(Cl)c3Cl)n2)cc1",
        "std_free_energy": 1.8270429372787476,
        "relative_population": 0.20200589641994854
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc([NH2+]c2nc(N)nc(Cc3c(Cl)ccc(Cl)c3Cl)n2)cc1",
        "std_free_energy": 2.0722708702087402,
        "relative_population": 0.15807489729843313
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(N)[nH+]c(Cc3c(Cl)ccc(Cl)c3Cl)n2)cc1",
        "std_free_energy": 1.73684823513031,
        "relative_population": 0.22107269615838665
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc(Cl)c3Cl)[nH+]2)cc1",
        "std_free_energy": 2.0820343494415283,
        "relative_population": 0.1565390461473097
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(Cc3c(Cl)ccc(Cl)c3Cl)nc(N)[nH+]2)cc1",
        "std_free_energy": 1.5658224821090698,
        "relative_population": 0.2623074639759219
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]