[
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    "molid": "mol16902",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1O",
    "microspecies": [
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        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4cccc5ccccc45)ccc23)c1O",
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      {
        "id": "1_5",
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        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4cccc5ccccc45)ccc23)c1O",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]