[
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    "molid": "mol19605",
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    "microspecies": [
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        "relative_population": 0.2517888847067655
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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)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C\\[C@@H]1C",
        "std_free_energy": -8.100801467895508,
        "relative_population": 0.2415829653831427
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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)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C\\[C@@H]1C",
        "std_free_energy": -9.2638578414917,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.03,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.53,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]