[
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    "molid": "mol30037",
    "smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1",
    "microspecies": [
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        "id": "2_7",
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    "macro_pka_values": [
      {
        "pka_value": 2.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]