[
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    "molid": "mol20256",
    "smiles": "CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21",
    "microspecies": [
      {
        "id": "0_12",
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        "smiles": "CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21",
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      },
      {
        "id": "-1_7",
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        "smiles": "CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21",
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        "id": "-1_14",
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    ],
    "macro_pka_values": [
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        "pka_value": 2.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]