[
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    "molid": "mol16441",
    "smiles": "O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21",
    "microspecies": [
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        "id": "0_5",
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        "smiles": "O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21",
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        "smiles": "O=C1c2c([O-])ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCC[NH2+]CCO)c21",
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        "id": "1_10",
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        "smiles": "O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCCNCCO)c21",
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        "id": "2_9",
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        "smiles": "O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21",
        "std_free_energy": -7.189062595367432,
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      {
        "id": "3_2",
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        "relative_population": 0.9587277740453237
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      {
        "id": "-1_3",
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        "smiles": "O=C1c2c([O-])ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21",
        "std_free_energy": 2.2660152912139893,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      }
    ]
  }
]