[
  {
    "molid": "mol11695",
    "smiles": "Oc1ccc(N=Nc2ccccc2O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc(N=Nc2ccccc2O)c(O)c1",
        "std_free_energy": -6.034440994262695,
        "relative_population": 0.999628020496316
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        "id": "-3_1",
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        "smiles": "[O-]c1ccc(N=Nc2ccccc2[O-])c([O-])c1",
        "std_free_energy": 8.54200553894043,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1ccccc1N=Nc1ccc(O)cc1O",
        "std_free_energy": -2.247828483581543,
        "relative_population": 0.171031275971705
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        "id": "-1_3",
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        "smiles": "[O-]c1cc(O)ccc1N=Nc1ccccc1O",
        "std_free_energy": -2.986539363861084,
        "relative_population": 0.35800871170541293
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        "id": "-1_8",
        "charge": -1,
        "smiles": "[O-]c1ccc(N=Nc2ccccc2O)c(O)c1",
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        "relative_population": 0.46801784465075763
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        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccccc1N=Nc1ccc(O)cc1[O-]",
        "std_free_energy": 4.350279808044434,
        "relative_population": 0.17068757131594758
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[O-]c1ccc(N=[NH+]c2ccccc2[O-])c([O-])c1",
        "std_free_energy": 5.541863441467285,
        "relative_population": 0.051844620787180565
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[O-]c1ccc(N=Nc2ccccc2O)c([O-])c1",
        "std_free_energy": 4.696374893188477,
        "relative_population": 0.12075210582265046
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      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "[O-]c1ccc(N=Nc2ccccc2[O-])c(O)c1",
        "std_free_energy": 3.043063163757324,
        "relative_population": 0.6308394932574499
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]