[
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    "molid": "mol506",
    "smiles": "CN(C)[C@@H]1CCc2c(ccc(O)c2O)C1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "C[NH+](C)[C@@H]1CCc2c(ccc([O-])c2O)C1",
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        "smiles": "C[NH+](C)[C@@H]1CCc2c(ccc(O)c2[O-])C1",
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        "smiles": "CN(C)[C@@H]1CCc2c(ccc(O)c2O)C1",
        "std_free_energy": -3.432933807373047,
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        "id": "1_1",
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        "smiles": "C[NH+](C)[C@@H]1CCc2c(ccc(O)c2O)C1",
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        "id": "-1_1",
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        "smiles": "CN(C)[C@@H]1CCc2c(ccc(O)c2[O-])C1",
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        "id": "-1_2",
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        "smiles": "CN(C)[C@@H]1CCc2c(ccc([O-])c2O)C1",
        "std_free_energy": 3.5831172466278076,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 8.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]