[
  {
    "molid": "mol30680",
    "smiles": "Oc1ccc(/N=N/c2ccccc2)c(O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ccc(/N=N/c2ccccc2)c(O)c1",
        "std_free_energy": -5.9689412117004395,
        "relative_population": 0.9980838877767599
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        "id": "1_1",
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        "smiles": "Oc1ccc(/[NH+]=N/c2ccccc2)c(O)c1",
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        "smiles": "Oc1ccc(/N=[NH+]/c2ccccc2)c(O)c1",
        "std_free_energy": 6.70197868347168,
        "relative_population": 0.4225205159040112
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        "id": "2_1",
        "charge": 2,
        "smiles": "Oc1ccc(/[NH+]=[NH+]/c2ccccc2)c(O)c1",
        "std_free_energy": 11.262256622314453,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccc(/N=N/c2ccccc2)c([O-])c1",
        "std_free_energy": 8.453073501586914,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc(/N=N/c2ccccc2)c(O)c1",
        "std_free_energy": -3.076812267303467,
        "relative_population": 0.6630767294986283
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1cc(O)ccc1/N=N/c1ccccc1",
        "std_free_energy": -2.3988749980926514,
        "relative_population": 0.33661957833251427
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -4.29,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 13.095,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]