[
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    "molid": "mol37284",
    "smiles": "C[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]",
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        "id": "1_1",
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        "smiles": "C[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO)C(=O)O",
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        "id": "1_5",
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        "id": "1_7",
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        "smiles": "C[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]