[
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    "molid": "mol32106",
    "smiles": "C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCSc1nc[nH]n1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCSc1nc[nH]n1)c1ccccc1",
        "std_free_energy": -6.77957010269165,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@](Cc1c[nH]c2ccccc12)([N-]C(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCSc1nc[nH]n1)c1ccccc1",
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        "id": "-1_3",
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        "smiles": "C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)[N-]C[C@@H](NC(=O)CCSc1nc[nH]n1)c1ccccc1",
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        "id": "-1_5",
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        "smiles": "C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCSc1nc[n-]n1)c1ccccc1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]