[
  {
    "molid": "mol14028",
    "smiles": "Nc1nc(S)c2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1nc(S)c2[nH]cnc2n1",
        "std_free_energy": -6.806496620178223,
        "relative_population": 0.9996809978727084
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      {
        "id": "-1_1",
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        "smiles": "Nc1nc(S)c2[n-]cnc2n1",
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        "relative_population": 0.19113329508940208
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      {
        "id": "-1_2",
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        "smiles": "Nc1nc([S-])c2[nH]cnc2n1",
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        "relative_population": 0.8088667049105979
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1nc([S-])c2[n-]cnc2n1",
        "std_free_energy": 9.285970687866211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]