[
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    "molid": "mol2637",
    "smiles": "COc1ccc2nccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1",
    "microspecies": [
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        "smiles": "COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1",
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        "id": "2_3",
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    "macro_pka_values": [
      {
        "pka_value": 8.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 4.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]