[
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    "molid": "mol2675",
    "smiles": "O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1",
    "microspecies": [
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        "charge": 0,
        "smiles": "O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -3.3939337730407715,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
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        "smiles": "O=c1cnc2ccc(F)cc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -7.480060577392578,
        "relative_population": 0.37141522985445846
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        "id": "1_2",
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        "smiles": "O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1",
        "std_free_energy": -5.815892219543457,
        "relative_population": 0.0703267541004794
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        "id": "1_4",
        "charge": 1,
        "smiles": "O=c1cnc2ccc(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -7.814139366149902,
        "relative_population": 0.5187382618053819
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        "id": "2_1",
        "charge": 2,
        "smiles": "O=c1cnc2ccc(F)cc2n1CC[NH+]1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1",
        "std_free_energy": -4.584000587463379,
        "relative_population": 0.06424527533330628
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "O=c1cnc2ccc(F)cc2n1CC[NH+]1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -7.239597797393799,
        "relative_population": 0.9144340920761977
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]