[
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    "molid": "mol16868",
    "smiles": "COc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)c1",
    "microspecies": [
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        "smiles": "COc1cccc(Oc2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4[O-])ccnc3c2)c1",
        "std_free_energy": -2.87666916847229,
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        "smiles": "COc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4[O-])cc[nH+]c3c2)c1",
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        "id": "0_3",
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        "smiles": "COc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)c1",
        "std_free_energy": -1.8893884420394897,
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        "id": "1_4",
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        "smiles": "COc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)cc[nH+]c3c2)c1",
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        "id": "1_5",
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        "smiles": "COc1cccc(Oc2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4O)ccnc3c2)c1",
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      {
        "id": "1_6",
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        "smiles": "COc1cccc(Oc2ccc3c([NH2+]CCCNCc4cccc(OC)c4O)ccnc3c2)c1",
        "std_free_energy": -8.822234153747559,
        "relative_population": 0.28646427597476437
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]