[
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    "molid": "mol19954",
    "smiles": "CN[C@@H]1CCN(c2ccnc(C(C)C)n2)C1",
    "microspecies": [
      {
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        "smiles": "C[NH2+][C@@H]1CCN(c2ccnc(C(C)C)n2)C1",
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        "smiles": "CN[C@@H]1CC[NH+](c2ccnc(C(C)C)n2)C1",
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        "smiles": "CN[C@@H]1CCN(c2cc[nH+]c(C(C)C)n2)C1",
        "std_free_energy": -6.312480926513672,
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        "smiles": "C[NH2+][C@@H]1CCN(c2cc[nH+]c(C(C)C)n2)C1",
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        "smiles": "C[NH2+][C@@H]1CCN(c2ccnc(C(C)C)[nH+]2)C1",
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        "id": "2_6",
        "charge": 2,
        "smiles": "C[NH2+][C@@H]1CC[NH+](c2ccnc(C(C)C)n2)C1",
        "std_free_energy": -2.691202402114868,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]