[
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    "molid": "mol20152",
    "smiles": "CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2",
    "microspecies": [
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        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2",
        "std_free_energy": -4.56046724319458,
        "relative_population": 1.0
      },
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        "smiles": "CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c([nH+]1)NC(=O)CO2",
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        "id": "1_2",
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        "smiles": "CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1[NH2+]Cc1ccc2c(n1)NC(=O)CO2",
        "std_free_energy": -7.488614082336426,
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      {
        "id": "1_3",
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        "smiles": "CO[C@@H]1C[NH+](CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2",
        "std_free_energy": -6.853851795196533,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]