[
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    "molid": "mol3223",
    "smiles": "CC(CCN(C)C)NN",
    "microspecies": [
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        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CCN(C)C)NN",
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        "smiles": "C[C@@H](CC[NH+](C)C)NN",
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        "smiles": "C[C@@H](CCN(C)C)[NH2+]N",
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        "id": "1_3",
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        "smiles": "C[C@@H](CCN(C)C)N[NH3+]",
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        "relative_population": 0.1343611421420132
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        "id": "2_1",
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        "smiles": "C[C@@H](CC[NH+](C)C)[NH2+]N",
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        "id": "2_2",
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        "smiles": "C[C@@H](CC[NH+](C)C)N[NH3+]",
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        "relative_population": 0.16911541519948617
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      {
        "id": "2_3",
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        "smiles": "C[C@@H](CCN(C)C)[NH2+][NH3+]",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.2299995,
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        "data_source": "OCHEM"
      },
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        "pka_value": 9.22999954223633,
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        "data_source": "QSARToolbox"
      },
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        "pka_value": 5.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.90000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
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    ]
  }
]