[
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    "molid": "mol16911",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc(F)cc4Cl)ccc23)c1[O-]",
        "std_free_energy": -0.6847739815711975,
        "relative_population": 0.06604159199058977
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1[O-]",
        "std_free_energy": -2.956054210662842,
        "relative_population": 0.6400619408908814
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        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1O",
        "std_free_energy": -2.088844060897827,
        "relative_population": 0.26890409840947443
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1O",
        "std_free_energy": -9.134657859802246,
        "relative_population": 0.44132916471215283
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc(F)cc4Cl)ccc23)c1O",
        "std_free_energy": -8.77384090423584,
        "relative_population": 0.3076534683164579
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1O",
        "std_free_energy": -8.493084907531738,
        "relative_population": 0.2323437718177594
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]