[
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    "molid": "mol37256",
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    "microspecies": [
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        "charge": 2,
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -8.082255363464355,
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        "id": "2_2",
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        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
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        "id": "3_1",
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        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -9.256523132324219,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.03000020980835,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]