[
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    "molid": "mol16872",
    "smiles": "COc1ccccc1Oc1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1Oc1ccc2c(NCCCNCc3cccc(OC)c3[O-])cc[nH+]c2c1",
        "std_free_energy": -2.538141965866089,
        "relative_population": 0.3501623810165676
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccccc1Oc1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1",
        "std_free_energy": -1.928412675857544,
        "relative_population": 0.1903125465776124
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1ccccc1Oc1ccc2c(NCCC[NH2+]Cc3cccc(OC)c3[O-])ccnc2c1",
        "std_free_energy": -2.772117853164673,
        "relative_population": 0.4424700948720318
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccccc1Oc1ccc2c(NCCC[NH2+]Cc3cccc(OC)c3O)ccnc2c1",
        "std_free_energy": -9.131407737731934,
        "relative_population": 0.4099744476501048
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1ccccc1Oc1ccc2c([NH2+]CCCNCc3cccc(OC)c3O)ccnc2c1",
        "std_free_energy": -8.874706268310547,
        "relative_population": 0.31715587286373503
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1ccccc1Oc1ccc2c(NCCCNCc3cccc(OC)c3O)cc[nH+]c2c1",
        "std_free_energy": -8.63823127746582,
        "relative_population": 0.25036462985739805
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]