[
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    "molid": "mol38479",
    "smiles": "CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O",
    "microspecies": [
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        "charge": 2,
        "smiles": "CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O",
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        "id": "2_30",
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        "smiles": "CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O",
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        "relative_population": 0.8219587929079534
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        "id": "3_14",
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        "id": "3_32",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.09000015258789,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]