[
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    "molid": "mol20882",
    "smiles": "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1",
        "std_free_energy": -4.3592400550842285,
        "relative_population": 0.18114286514449426
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        "id": "0_2",
        "charge": 0,
        "smiles": "COCc1c(C(C)C)[nH+]c(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1",
        "std_free_energy": -5.867863655090332,
        "relative_population": 0.8188571348555058
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        "id": "1_1",
        "charge": 1,
        "smiles": "COCc1c(C(C)C)[nH+]c(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1",
        "std_free_energy": 0.31101492047309875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1",
        "std_free_energy": -7.395441055297852,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H]([O-])C[C@@H]([O-])CC(=O)[O-])c1-c1ccc(F)cc1",
        "std_free_energy": 12.047435760498047,
        "relative_population": 1.0
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H]([O-])C[C@@H]([O-])CC(=O)O)c1-c1ccc(F)cc1",
        "std_free_energy": 10.89112663269043,
        "relative_population": 0.07842742090416449
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H]([O-])C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1",
        "std_free_energy": 8.66660213470459,
        "relative_population": 0.7253817881719473
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H]([O-])CC(=O)[O-])c1-c1ccc(F)cc1",
        "std_free_energy": 9.974212646484375,
        "relative_population": 0.19619079092388816
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 14.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]