[
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    "molid": "mol12091",
    "smiles": "CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)Cc1c(O)c([O-])c(C[NH+](C)C)c2ccccc12",
        "std_free_energy": -4.708775997161865,
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        "smiles": "CN(C)Cc1c([O-])c(O)c(C[NH+](C)C)c2ccccc12",
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        "smiles": "CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12",
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        "id": "1_1",
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        "smiles": "CN(C)Cc1c(O)c(O)c(C[NH+](C)C)c2ccccc12",
        "std_free_energy": -8.641385078430176,
        "relative_population": 0.8979879764117473
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        "id": "1_2",
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        "smiles": "C[NH+](C)Cc1c([O-])c(O)c(C[NH+](C)C)c2ccccc12",
        "std_free_energy": -6.4663190841674805,
        "relative_population": 0.10201202358825273
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        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)Cc1c(O)c(O)c(C[NH+](C)C)c2ccccc12",
        "std_free_energy": -7.718488693237305,
        "relative_population": 1.0
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      {
        "id": "-1_1",
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        "smiles": "CN(C)Cc1c([O-])c(O)c(CN(C)C)c2ccccc12",
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        "relative_population": 0.9456343988168022
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      {
        "id": "-1_2",
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        "smiles": "CN(C)Cc1c([O-])c([O-])c(C[NH+](C)C)c2ccccc12",
        "std_free_energy": 7.089147090911865,
        "relative_population": 0.05436560118319784
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    ],
    "macro_pka_values": [
      {
        "pka_value": 12.1800003051758,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.07,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]