[
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    "molid": "mol13152",
    "smiles": "Sc1ncc2nc[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Sc1ncc2nc[nH]c2n1",
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        "id": "1_1",
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        "smiles": "Sc1ncc2nc[nH]c2[nH+]1",
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        "relative_population": 0.18511120630183572
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        "id": "1_2",
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        "smiles": "Sc1ncc2[nH+]c[nH]c2n1",
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        "relative_population": 0.5916190919263161
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Sc1nc2[nH]cnc2c[nH+]1",
        "std_free_energy": 9.829694747924805,
        "relative_population": 0.22326970177184813
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        "id": "-1_1",
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        "smiles": "Sc1ncc2nc[n-]c2n1",
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        "relative_population": 0.3651305923379365
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        "id": "-1_2",
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        "smiles": "[S-]c1ncc2nc[nH]c2n1",
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        "relative_population": 0.6348694076620635
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[S-]c1ncc2nc[n-]c2n1",
        "std_free_energy": 4.515890121459961,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1500001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]