[
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    "molid": "mol18629",
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    "microspecies": [
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        "smiles": "COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
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        "id": "0_2",
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        "smiles": "COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCC[NH+]4CCOCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
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        "relative_population": 0.12964504059418902
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        "id": "0_3",
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        "smiles": "COc1c(OCCCC[NH+]2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
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        "id": "1_1",
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        "smiles": "COc1c(OCCCC[NH+]2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -5.884496688842773,
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      {
        "id": "1_3",
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        "smiles": "COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCC[NH+]4CCOCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -6.127859115600586,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]