[
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    "molid": "mol14705",
    "smiles": "COc1cc(/C=N/c2ncc3nc[nH]c3n2)ccc1O",
    "microspecies": [
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        "id": "1_7",
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        "smiles": "COc1cc(/C=N/c2nc3[nH]cnc3c[nH+]2)ccc1O",
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        "relative_population": 0.26785869977203475
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        "id": "1_9",
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        "smiles": "COc1cc(/C=[NH+]/c2ncc3nc[nH]c3n2)ccc1O",
        "std_free_energy": 2.1411540508270264,
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        "id": "-1_1",
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        "smiles": "COc1cc(/C=N/c2ncc3nc[nH]c3n2)ccc1[O-]",
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        "id": "-1_2",
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        "smiles": "COc1cc(/C=N/c2ncc3nc[n-]c3n2)ccc1O",
        "std_free_energy": -0.8625689744949341,
        "relative_population": 0.36540122639915024
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]