[
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    "molid": "mol2689",
    "smiles": "O=c1cnc2cc(F)c(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cnc2cc(F)c(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -3.3814163208007812,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1cnc2cc(F)c(F)cc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -7.332705497741699,
        "relative_population": 0.33676515414098646
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        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1cnc2cc(F)c(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -7.836574554443359,
        "relative_population": 0.5573842576258455
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=c1cnc2cc(F)c(F)cc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1",
        "std_free_energy": -5.688844680786133,
        "relative_population": 0.06507399444302231
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=c1cnc2cc(F)c(F)cc2n1CC[NH+]1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -7.040760040283203,
        "relative_population": 0.9121529462200358
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=c1cnc2cc(F)c(F)cc2n1CC[NH+]1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1",
        "std_free_energy": -4.385282039642334,
        "relative_population": 0.06409264915370579
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]