[
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    "molid": "mol35183",
    "smiles": "CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCOCCCCOCCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCOCCCN",
        "std_free_energy": -2.6766598224639893,
        "relative_population": 0.36603867963865006
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCCOCCCCOCCC[NH3+]",
        "std_free_energy": -3.2259087562561035,
        "relative_population": 0.63396132036135
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCC(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCOCCCN",
        "std_free_energy": 6.628871917724609,
        "relative_population": 0.12039611037676903
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      {
        "id": "-1_2",
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        "smiles": "CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCCOCCCCOCCCN",
        "std_free_energy": 4.770038604736328,
        "relative_population": 0.77249114003855
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      {
        "id": "-1_3",
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        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]CCCOCCCCOCCCN",
        "std_free_energy": 6.745777130126953,
        "relative_population": 0.10711274958468081
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    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0100002288818,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]