[
  {
    "molid": "mol5757",
    "smiles": "CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1",
        "std_free_energy": -5.026615142822266,
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        "id": "0_3",
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        "smiles": "CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1",
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        "id": "0_4",
        "charge": 0,
        "smiles": "C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1",
        "std_free_energy": -3.8930752277374268,
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        "id": "1_1",
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        "smiles": "CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1",
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        "relative_population": 0.3032586596120722
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        "id": "1_2",
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        "smiles": "CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1",
        "std_free_energy": 5.040957450866699,
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        "id": "1_6",
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        "smiles": "C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1",
        "std_free_energy": 3.7915844917297363,
        "relative_population": 0.5185601557810389
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)O)cc1",
        "std_free_energy": 9.834428787231445,
        "relative_population": 0.7359290651813896
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1",
        "std_free_energy": 10.900568008422852,
        "relative_population": 0.25340639746176885
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.58,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]