[
  {
    "molid": "mol15931",
    "smiles": "c1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1nnn[nH]1",
        "std_free_energy": -3.759237766265869,
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        "smiles": "c1n[nH+]n[nH]1",
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        "relative_population": 0.15342889036281812
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        "id": "1_3",
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        "smiles": "c1[nH]nn[nH+]1",
        "std_free_energy": 8.558517456054688,
        "relative_population": 0.8166194851225678
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      {
        "id": "-1_1",
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        "smiles": "c1nnn[n-]1",
        "std_free_energy": -8.016448974609375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
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        "pka_value": 4.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8400002,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.8600001335144,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.78999996185303,
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        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.88000011444092,
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        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.673333333,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": -2.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]