[
  {
    "molid": "mol13618",
    "smiles": "OCCN1CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN1CCNCC1",
        "std_free_energy": -2.3988406658172607,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
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        "smiles": "OCC[NH+]1CCNCC1",
        "std_free_energy": -7.728127479553223,
        "relative_population": 0.24863786215871464
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCN1CC[NH2+]CC1",
        "std_free_energy": -8.834017753601074,
        "relative_population": 0.7513621378412854
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OCC[NH+]1CC[NH2+]CC1",
        "std_free_energy": -6.51895809173584,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3299999,
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        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.38000011444092,
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        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.39000034332275,
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        "pka_value": 9.51000022888184,
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      },
      {
        "pka_value": 9.44999980926514,
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      },
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        "pka_value": 9.14999961853027,
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        "data_source": "QSARToolbox"
      },
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        "pka_value": 9.52999973297119,
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      {
        "pka_value": 9.34000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.90000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.97,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]