[
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    "molid": "mol2286",
    "smiles": "COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC",
    "microspecies": [
      {
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        "smiles": "COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC",
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        "id": "1_1",
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        "smiles": "COc1cc2nc(-c3ccc([NH+]4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC",
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        "id": "1_2",
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        "smiles": "COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCC[NH+]3CCOCC3)c2cc1OC",
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        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)[nH+]c(NCCN3CCOCC3)c2cc1OC",
        "std_free_energy": -6.055943965911865,
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        "id": "1_4",
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        "smiles": "COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc([NH2+]CCN3CCOCC3)c2cc1OC",
        "std_free_energy": -7.092059135437012,
        "relative_population": 0.18408692316920575
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      {
        "id": "1_5",
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        "smiles": "COc1cc2[nH+]c(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC",
        "std_free_energy": -5.846363067626953,
        "relative_population": 0.05296927279156848
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      {
        "id": "1_6",
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        "smiles": "COc1cc2nc(-c3ccc(N4CC[NH+](C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC",
        "std_free_energy": -8.067673683166504,
        "relative_population": 0.48834523393407614
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]