[
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    "molid": "mol34564",
    "smiles": "C1CNCCCN[C@@H]2CCCC[C@H]2NCCCNCCCN[C@@H]2CCCC[C@H]2NC1",
    "microspecies": [
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        "id": "1_1",
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        "smiles": "C1CNCCCN[C@@H]2CCCC[C@H]2NCCC[NH2+]CCCN[C@@H]2CCCC[C@H]2NC1",
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        "relative_population": 0.6580284253870785
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        "id": "1_2",
        "charge": 1,
        "smiles": "C1CNCCCN[C@@H]2CCCC[C@H]2[NH2+]CCCNCCCN[C@@H]2CCCC[C@H]2NC1",
        "std_free_energy": -5.641197681427002,
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        "id": "2_2",
        "charge": 2,
        "smiles": "C1CNCCC[NH2+][C@@H]2CCCC[C@H]2NCCCNCCC[NH2+][C@@H]2CCCC[C@H]2NC1",
        "std_free_energy": -13.497480392456055,
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        "id": "2_4",
        "charge": 2,
        "smiles": "C1CNCCC[NH2+][C@@H]2CCCC[C@H]2NCCC[NH2+]CCCN[C@@H]2CCCC[C@H]2NC1",
        "std_free_energy": -13.077664375305176,
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "C1CN[C@@H]2CCCC[C@H]2NCCC[NH2+]CCCN[C@@H]2CCCC[C@H]2NCCC[NH2+]C1",
        "std_free_energy": -14.151093482971191,
        "relative_population": 0.45199640635603755
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C1CNCCCN[C@@H]2CCCC[C@H]2[NH2+]CCCNCCC[NH2+][C@@H]2CCCC[C@H]2NC1",
        "std_free_energy": -12.764622688293457,
        "relative_population": 0.1129791665141427
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    ],
    "macro_pka_values": [
      {
        "pka_value": 11.3199996948242,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]