[
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    "molid": "mol16318",
    "smiles": "CC(N)Cc1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "C[C@H](N)Cc1ccc(O)c(O)c1",
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        "smiles": "C[C@H]([NH3+])Cc1ccc([O-])c(O)c1",
        "std_free_energy": -3.9014859199523926,
        "relative_population": 0.4167027523409295
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        "id": "0_3",
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        "smiles": "C[C@H]([NH3+])Cc1ccc(O)c([O-])c1",
        "std_free_energy": -3.910322666168213,
        "relative_population": 0.4204013666004707
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        "id": "-1_1",
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        "smiles": "C[C@H](N)Cc1ccc(O)c([O-])c1",
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        "relative_population": 0.4570353430415738
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        "id": "-1_2",
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        "smiles": "C[C@H]([NH3+])Cc1ccc([O-])c([O-])c1",
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        "id": "-1_3",
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        "smiles": "C[C@H](N)Cc1ccc([O-])c(O)c1",
        "std_free_energy": 5.145339488983154,
        "relative_population": 0.48622354788900213
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    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.60000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]