[
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    "molid": "mol37804",
    "smiles": "COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1",
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      {
        "id": "-1_3",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.65000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]