[
  {
    "molid": "mol21230",
    "smiles": "N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(NO)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(NO)n2)cc1",
        "std_free_energy": -6.6545209884643555,
        "relative_population": 0.9999990220830447
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc([NH2+]O)n2)cc1",
        "std_free_energy": 3.463101625442505,
        "relative_population": 0.16756503269893205
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(NO)[nH+]2)cc1",
        "std_free_energy": 3.0583248138427734,
        "relative_population": 0.2511746069325398
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      {
        "id": "1_8",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(NO)nc(Cc3c(Cl)cccc3Cl)[nH+]2)cc1",
        "std_free_energy": 3.5828959941864014,
        "relative_population": 0.1486474153921011
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)[nH+]c(NO)n2)cc1",
        "std_free_energy": 2.782788038253784,
        "relative_population": 0.3308566228771153
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "N#Cc1ccc([NH2+]c2nc(Cc3c(Cl)cccc3Cl)nc(NO)n2)cc1",
        "std_free_energy": 3.9620800018310547,
        "relative_population": 0.10173721389328619
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]