[
  {
    "molid": "mol2553",
    "smiles": "O=C(O)c1cc([N+](=O)[O-])ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -0.9747228622436523,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
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        "smiles": "O=C([O-])c1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -11.711969375610352,
        "relative_population": 0.9990945426821203
      },
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        "id": "-2_1",
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        "smiles": "O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]",
        "std_free_energy": -3.2132678031921387,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.32,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.15,
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        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.48,
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        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
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        "pka_value": 4.5,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.1500001,
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        "data_source": "OCHEM"
      },
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        "pka_value": 2.11,
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        "data_source": "OCHEM"
      },
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        "pka_value": 2.11999988555908,
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        "pka_value": 2.09999990463257,
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        "data_source": "QSARToolbox"
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        "pka_value": 2.73000001907349,
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        "pka_value": 2.22000002861023,
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        "pka_value": 2.29999995231628,
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        "pka_value": 2.45000004768372,
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      {
        "pka_value": 2.20000004768372,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.3400000333786,
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      },
      {
        "pka_value": 1.60000002384186,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.093333333,
        "charge_state_pre": 0,
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        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.34,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.6,
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        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.13,
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        "data_source": "Datawarrior"
      },
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        "pka_value": 10.3400001525879,
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        "data_source": "QSARToolbox"
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        "pka_value": 10.1999998092651,
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      {
        "pka_value": 9.89999961853027,
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      },
      {
        "pka_value": 10.35666667,
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        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]