[
  {
    "molid": "mol30685",
    "smiles": "Oc1ccc(/N=N/c2ccccn2)c(O)c1",
    "microspecies": [
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "Oc1ccc(/N=N/c2ccccn2)c(O)c1",
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        "relative_population": 0.9961279154254787
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        "smiles": "Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1",
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        "id": "1_6",
        "charge": 1,
        "smiles": "Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1",
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        "id": "1_10",
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        "smiles": "Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1",
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        "id": "-1_2",
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        "smiles": "[O-]c1ccc(/N=N/c2ccccn2)c(O)c1",
        "std_free_energy": -3.6055853366851807,
        "relative_population": 0.6670259709046416
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      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "[O-]c1cc(O)ccc1/N=N/c1ccccn1",
        "std_free_energy": -2.9099814891815186,
        "relative_population": 0.33269466071289167
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccc(/N=N/c2ccccn2)c([O-])c1",
        "std_free_energy": 7.0599846839904785,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.40999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.75999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.04,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]