[
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    "molid": "mol15244",
    "smiles": "CCCCCC/N=C/c1c(C)cnc(C)c1O",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "CCCCCC/N=C/c1c(C)cnc(C)c1O",
        "std_free_energy": -4.690495491027832,
        "relative_population": 0.7917409785527025
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        "id": "0_2",
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        "smiles": "CCCCCC/N=C/c1c(C)c[nH+]c(C)c1[O-]",
        "std_free_energy": -1.9997837543487549,
        "relative_population": 0.05370588331014272
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        "id": "0_3",
        "charge": 0,
        "smiles": "CCCCCC/[NH+]=C/c1c(C)cnc(C)c1[O-]",
        "std_free_energy": -3.0567991733551025,
        "relative_population": 0.15455313813715468
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        "id": "1_1",
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        "smiles": "CCCCCC/[NH+]=C/c1c(C)cnc(C)c1O",
        "std_free_energy": -4.139345169067383,
        "relative_population": 0.5518193256860513
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        "id": "1_3",
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        "smiles": "CCCCCC/N=C/c1c(C)c[nH+]c(C)c1O",
        "std_free_energy": -3.8771066665649414,
        "relative_population": 0.4245297907175322
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        "id": "2_1",
        "charge": 2,
        "smiles": "CCCCCC/[NH+]=C/c1c(C)c[nH+]c(C)c1O",
        "std_free_energy": 1.8084417581558228,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.39,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]