[
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    "smiles": "COc1cnc(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)ccn2)cn1",
    "microspecies": [
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        "id": "2_3",
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        "id": "2_4",
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        "relative_population": 0.15242582640367433
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]