[
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    "molid": "mol36046",
    "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2OC)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2OC)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O",
        "std_free_energy": 0.8692658543586731,
        "relative_population": 0.10506287820082832
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        "id": "1_2",
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        "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2OC)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O",
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        "id": "2_1",
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        "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2OC)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O",
        "std_free_energy": 10.09714126586914,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
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        "pka_value": 1.89999997615814,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]