[
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    "molid": "mol32026",
    "smiles": "Oc1nc2c(O)ccc(CCNCCC(F)(F)CCCOCCc3ccccc3)c2s1",
    "microspecies": [
      {
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        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCC(F)(F)CCCOCCc3ccccc3)c2s1",
        "std_free_energy": -5.100064754486084,
        "relative_population": 0.7105593020773987
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        "id": "0_2",
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        "smiles": "Oc1nc2c(O)ccc(CCNCCC(F)(F)CCCOCCc3ccccc3)c2s1",
        "std_free_energy": -2.683039903640747,
        "relative_population": 0.06337234442587393
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        "id": "0_4",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCC(F)(F)CCCOCCc2ccccc2)c2sc(O)nc12",
        "std_free_energy": -3.9544899463653564,
        "relative_population": 0.22598702840968096
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1[nH+]c2c(O)ccc(CCNCCC(F)(F)CCCOCCc3ccccc3)c2s1",
        "std_free_energy": -2.845214605331421,
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        "id": "1_4",
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        "smiles": "Oc1nc2c(O)ccc(CC[NH2+]CCC(F)(F)CCCOCCc3ccccc3)c2s1",
        "std_free_energy": -5.661535263061523,
        "relative_population": 0.9390162142437217
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]