[
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    "molid": "mol16876",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.173143148422241,
        "relative_population": 0.22740336092056734
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.869119644165039,
        "relative_population": 0.4560953354919716
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        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O",
        "std_free_energy": -2.424161672592163,
        "relative_population": 0.2922892473675478
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O",
        "std_free_energy": -9.165020942687988,
        "relative_population": 0.4161954508268527
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O",
        "std_free_energy": -8.838703155517578,
        "relative_population": 0.300316583469121
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O",
        "std_free_energy": -8.712538719177246,
        "relative_population": 0.26472002555031443
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]