[
  {
    "molid": "mol13495",
    "smiles": "NC(=O)CC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)C[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.433443069458008,
        "relative_population": 0.9999892159164752
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      {
        "id": "1_1",
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        "smiles": "NC(=O)C[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -1.972002387046814,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
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        "smiles": "NC(=[OH+])C[C@@H]([NH3+])C(=O)O",
        "std_free_energy": 16.442502975463867,
        "relative_population": 0.9843342566620392
      },
      {
        "id": "-2_1",
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        "smiles": "[NH-]C(=O)C[C@@H](N)C(=O)[O-]",
        "std_free_energy": 10.421640396118164,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
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        "smiles": "NC(=O)C[C@@H](N)C(=O)[O-]",
        "std_free_energy": -7.022361755371094,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.79,
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        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.82,
        "charge_state_pre": 0,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.81999969482422,
        "charge_state_pre": 0,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.72999954223633,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.14,
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      },
      {
        "pka_value": 2.16000008583069,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.09999990463257,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 2.02,
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        "data_source": "Datawarrior"
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      {
        "pka_value": 2.01999998092651,
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      {
        "pka_value": 11.85,
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        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]