[
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    "molid": "mol23233",
    "smiles": "CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12",
    "microspecies": [
      {
        "id": "0_1",
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        "relative_population": 1.0
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        "id": "1_1",
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        "smiles": "CCN(CC)C(=[OH+])c1c(C(=O)O)ccc2cccc(C(=O)O)c12",
        "std_free_energy": 12.000432968139648,
        "relative_population": 0.8057467285748137
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        "id": "1_2",
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        "smiles": "CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(O)=[OH+])c12",
        "std_free_energy": 14.268388748168945,
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        "id": "1_3",
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        "std_free_energy": 13.984119415283203,
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        "id": "-1_1",
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        "smiles": "CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)[O-])c12",
        "std_free_energy": -8.520845413208008,
        "relative_population": 0.3394430388207213
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        "id": "-1_2",
        "charge": -1,
        "smiles": "CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)O)c12",
        "std_free_energy": -9.186622619628906,
        "relative_population": 0.6605569611792786
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)[O-])c12",
        "std_free_energy": -11.198688507080078,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": -1.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.27,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]