[
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    "molid": "mol19601",
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    "microspecies": [
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        "std_free_energy": -8.191344261169434,
        "relative_population": 0.3843511278365599
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        "id": "2_3",
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        "smiles": "CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -8.053628921508789,
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        "id": "3_1",
        "charge": 3,
        "smiles": "CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -8.532432556152344,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.81,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.13,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]