[
  {
    "molid": "mol18437",
    "smiles": "CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=N3)nc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=N3)[nH+]c2c1",
        "std_free_energy": -5.536848068237305,
        "relative_population": 0.06678063232944496
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=[NH+]3)nc2c1",
        "std_free_energy": -7.5869293212890625,
        "relative_population": 0.5187874991067912
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        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1ccc2c(C)nc(NC3=[NH+]C(C)(C)CC(C)=N3)nc2c1",
        "std_free_energy": -6.922717571258545,
        "relative_population": 0.26700906425284987
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)CC(C)=N3)nc2c1",
        "std_free_energy": -6.328739643096924,
        "relative_population": 0.14742280431091384
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)CC(C)=N3)[nH+]c2c1",
        "std_free_energy": 4.060202121734619,
        "relative_population": 0.09902381621890935
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)CC(C)=[NH+]3)nc2c1",
        "std_free_energy": 2.24635910987854,
        "relative_population": 0.6074096263428006
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCc1ccc2c(C)nc(NC3=[NH+]C(C)(C)CC(C)=[NH+]3)nc2c1",
        "std_free_energy": 4.244660377502441,
        "relative_population": 0.08234371501437078
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=[NH+]3)[nH+]c2c1",
        "std_free_energy": 3.3352301120758057,
        "relative_population": 0.20445183022797303
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]