[
  {
    "molid": "mol25035",
    "smiles": "O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O",
    "microspecies": [
      {
        "id": "0_9",
        "charge": 0,
        "smiles": "O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O",
        "std_free_energy": -1.7287545204162598,
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O",
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        "relative_population": 0.7380405530731367
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O",
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        "relative_population": 0.21798904856909665
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        "id": "-4_1",
        "charge": -4,
        "smiles": "O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-]",
        "std_free_energy": 6.92875337600708,
        "relative_population": 1.0
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      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-]",
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        "relative_population": 0.1576596689476908
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      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O",
        "std_free_energy": 0.058638036251068115,
        "relative_population": 0.8334110286108816
      },
      {
        "id": "-1_9",
        "charge": -1,
        "smiles": "O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O",
        "std_free_energy": -7.556931018829346,
        "relative_population": 0.4979650960545125
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      {
        "id": "-1_15",
        "charge": -1,
        "smiles": "O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O",
        "std_free_energy": -7.491641044616699,
        "relative_population": 0.46649159926170575
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]