[
  {
    "molid": "mol2677",
    "smiles": "O=c1ccc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1ccc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -2.965548038482666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1ccc2ccc(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -7.630123138427734,
        "relative_population": 0.5222027300143001
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1ccc2ccc(F)cc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -7.31599235534668,
        "relative_population": 0.3814291430915423
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=c1ccc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1",
        "std_free_energy": -5.940242767333984,
        "relative_population": 0.09636812689415758
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=c1ccc2ccc(F)cc2n1CC[NH+]1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1",
        "std_free_energy": -4.721985816955566,
        "relative_population": 0.07374656701709498
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=c1ccc2ccc(F)cc2n1CC[NH+]1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -7.240900993347168,
        "relative_population": 0.9155725631101914
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "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"
      }
    ]
  }
]