[
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    "molid": "mol36808",
    "smiles": "O=C(NCCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(NCCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1O",
        "std_free_energy": -6.701874732971191,
        "relative_population": 0.9076189880140977
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      {
        "id": "0_4",
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        "smiles": "O=C(NCC[NH+](CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1[O-]",
        "std_free_energy": -4.41411018371582,
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        "id": "-1_2",
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        "smiles": "O=C([N-]CCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1O",
        "std_free_energy": 1.2052243947982788,
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      {
        "id": "-1_4",
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        "smiles": "O=C(NCCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1[O-]",
        "std_free_energy": -1.3662892580032349,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]