[
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    "molid": "mol16821",
    "smiles": "Cc1cccc(NC(=O)c2nc(C)cc3c(-c4ccccn4)c[nH]c23)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2cccc(C)[nH+]2)n1",
        "std_free_energy": -2.7669427394866943,
        "relative_population": 0.36372160098664075
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(NC(=O)c2nc(C)cc3c(-c4cccc[nH+]4)c[nH]c23)n1",
        "std_free_energy": -2.9084908962249756,
        "relative_population": 0.4190276462659829
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cccc(NC(=O)c2[nH+]c(C)cc3c(-c4ccccn4)c[nH]c23)n1",
        "std_free_energy": -2.2516062259674072,
        "relative_population": 0.21725075274737635
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cccc(NC(=O)c2[nH+]c(C)cc3c(-c4cccc[nH+]4)c[nH]c23)n1",
        "std_free_energy": 5.632906913757324,
        "relative_population": 0.12282288937756854
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc2c(-c3cccc[nH+]3)c[nH]c2c(C(=O)Nc2cccc(C)[nH+]2)n1",
        "std_free_energy": 3.9670186042785645,
        "relative_population": 0.6497786090466322
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cccc(NC(=O)c2[nH+]c(C)cc3c(-c4ccccn4)c[nH]c23)[nH+]1",
        "std_free_energy": 5.016946315765381,
        "relative_population": 0.2273985015757992
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]