[
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    "molid": "mol16865",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1O",
        "std_free_energy": -1.9162166118621826,
        "relative_population": 0.22681757365513405
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1[O-]",
        "std_free_energy": -3.0446150302886963,
        "relative_population": 0.7010256469015701
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4cccc(N(C)C)c4)ccc23)c1O",
        "std_free_energy": -8.933184623718262,
        "relative_population": 0.1954042716261562
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Oc4cccc([NH+](C)C)c4)ccc23)c1O",
        "std_free_energy": -8.184521675109863,
        "relative_population": 0.09242593782929759
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1O",
        "std_free_energy": -9.48392391204834,
        "relative_population": 0.3389355219769464
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      {
        "id": "1_9",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1O",
        "std_free_energy": -9.513919830322266,
        "relative_population": 0.34925621976791804
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]