[
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    "molid": "mol36289",
    "smiles": "FC1(F)CNCCNCCCNCCNC1",
    "microspecies": [
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        "charge": 0,
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        "smiles": "FC1(F)CNCCNCCCNCC[NH2+]C1",
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        "smiles": "FC1(F)CNCCNCCC[NH2+]CCNC1",
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        "id": "2_2",
        "charge": 2,
        "smiles": "FC1(F)CNCC[NH2+]CCC[NH2+]CCNC1",
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        "id": "2_3",
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        "smiles": "FC1(F)CNCCNCCC[NH2+]CC[NH2+]C1",
        "std_free_energy": -7.915800094604492,
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        "id": "2_4",
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        "smiles": "FC1(F)CNCC[NH2+]CCCNCC[NH2+]C1",
        "std_free_energy": -9.103257179260254,
        "relative_population": 0.5356326394352137
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    ],
    "macro_pka_values": [
      {
        "pka_value": 10.7799997329712,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.51999998092651,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]