[
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    "molid": "mol4883",
    "smiles": "Oc1nc2ncncc2[nH]1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1nc2ncncc2[nH]1",
        "std_free_energy": -6.223781585693359,
        "relative_population": 0.9999932168339142
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        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nc2nc[nH+]cc2[nH]1",
        "std_free_energy": 3.8772757053375244,
        "relative_population": 0.5140489301529554
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1[nH]c2cncnc2[nH+]1",
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        "relative_population": 0.0862141965328221
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      {
        "id": "1_4",
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        "smiles": "Oc1nc2[nH+]cncc2[nH]1",
        "std_free_energy": 4.128850936889648,
        "relative_population": 0.3997115748820948
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        "id": "-1_1",
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        "smiles": "[O-]c1nc2ncncc2[nH]1",
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        "relative_population": 0.3127474008471043
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        "id": "-1_2",
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        "std_free_energy": -3.8299057483673096,
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        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1nc2ncncc2[n-]1",
        "std_free_energy": 7.227522850036621,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.23999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.57999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]