[
  {
    "molid": "mol1430",
    "smiles": "Oc1cccc2cncnc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1cccc2cncnc12",
        "std_free_energy": -6.983663558959961,
        "relative_population": 0.9985834227040573
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cccc2c[nH+]cnc12",
        "std_free_energy": 1.3490486145019531,
        "relative_population": 0.37030807693468687
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1cccc2cnc[nH+]c12",
        "std_free_energy": 0.8181766867637634,
        "relative_population": 0.6296771497307113
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cccc2cncnc12",
        "std_free_energy": -2.037158250808716,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6499996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.64999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.67000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.4100001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.41000008583069,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.36999988555908,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.35999989509583,
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        "data_source": "QSARToolbox"
      }
    ]
  }
]