[
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    "molid": "mol2659",
    "smiles": "COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1",
    "microspecies": [
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        "smiles": "COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1",
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        "smiles": "COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1",
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        "smiles": "COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1",
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        "id": "2_2",
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        "smiles": "COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1",
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        "id": "2_4",
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        "smiles": "COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1",
        "std_free_energy": -5.791677474975586,
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      {
        "id": "2_9",
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        "smiles": "COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1",
        "std_free_energy": -4.799129009246826,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]