[
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    "molid": "mol36804",
    "smiles": "O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CO)CCN(CC(=O)O)CC1",
    "microspecies": [
      {
        "id": "0_2",
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        "smiles": "O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC1",
        "std_free_energy": -13.713265419006348,
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        "id": "0_4",
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        "smiles": "O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -13.209587097167969,
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      {
        "id": "0_19",
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        "smiles": "O=C([O-])C[NH+]1CCN(C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -13.359525680541992,
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        "id": "1_3",
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        "smiles": "O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]