[
  {
    "molid": "mol13511",
    "smiles": "CCCCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.185009956359863,
        "relative_population": 0.9999874231933236
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -2.959230899810791,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCC[C@@H](N)C(=O)[O-]",
        "std_free_energy": -4.937944412231445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.8249998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.39,
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        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.3399999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.3295,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.39000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.33999991416931,
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        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]