[
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    "molid": "mol24694",
    "smiles": "O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1",
    "microspecies": [
      {
        "id": "0_1",
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        "std_free_energy": -4.01580810546875,
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        "smiles": "O=c1c(O)cccn1CCCN1CC[NH+](CCCn2cccc(O)c2=O)CC1",
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        "id": "2_1",
        "charge": 2,
        "smiles": "O=c1c(O)cccn1CCC[NH+]1CC[NH+](CCCn2cccc(O)c2=O)CC1",
        "std_free_energy": -2.087843418121338,
        "relative_population": 1.0
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1c([O-])cccn1CCCN1CCN(CCCn2cccc([O-])c2=O)CC1",
        "std_free_energy": 10.806159019470215,
        "relative_population": 1.0
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        "id": "-1_1",
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        "smiles": "O=c1c([O-])cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1",
        "std_free_energy": 0.40480953454971313,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.81,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.21,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]