[
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    "molid": "mol14796",
    "smiles": "c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1",
        "std_free_energy": -5.930359840393066,
        "relative_population": 1.0
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        "id": "1_1",
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        "smiles": "c1ccc(Cc2cc(-c3ccccc3)nnc2NCC[NH+]2CCOCC2)cc1",
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        "id": "1_2",
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        "smiles": "c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CCN2CCOCC2)cc1",
        "std_free_energy": -3.8819408416748047,
        "relative_population": 0.05259100732352502
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        "id": "2_2",
        "charge": 2,
        "smiles": "c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CC[NH+]2CCOCC2)cc1",
        "std_free_energy": 1.80210542678833,
        "relative_population": 0.2054807211815758
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        "id": "2_4",
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        "smiles": "c1ccc(Cc2cc(-c3ccccc3)n[nH+]c2NCC[NH+]2CCOCC2)cc1",
        "std_free_energy": 1.247973918914795,
        "relative_population": 0.3576245607785287
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        "id": "2_6",
        "charge": 2,
        "smiles": "c1ccc(Cc2cc(-c3ccccc3)[nH+]nc2NCC[NH+]2CCOCC2)cc1",
        "std_free_energy": 1.0512930154800415,
        "relative_population": 0.4353562348520078
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.9499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.94999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]