[
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    "molid": "mol510",
    "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O",
    "microspecies": [
      {
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        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O",
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        "relative_population": 1.0
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        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=[OH+])N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O",
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        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=[OH+])[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O",
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        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=[OH+])N2[C@H]1C(=O)O",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]