[
  {
    "molid": "mol25038",
    "smiles": "O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": 0.9634771943092346,
        "relative_population": 0.99964638978726
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      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": 2.615950107574463,
        "relative_population": 0.17303192518100213
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": 1.1017420291900635,
        "relative_population": 0.7865719460005383
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      {
        "id": "-1_10",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -5.848395347595215,
        "relative_population": 0.4745394123710394
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      {
        "id": "-1_16",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -5.903980255126953,
        "relative_population": 0.5016635033987491
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      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -6.782483100891113,
        "relative_population": 0.2624611352921032
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      {
        "id": "-2_13",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -7.734313011169434,
        "relative_population": 0.679891295150612
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      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -5.264438152313232,
        "relative_population": 0.0575157064676615
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]