[
  {
    "molid": "mol29422",
    "smiles": "CC(N)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.49001693725586,
        "relative_population": 0.9999588573237876
      },
      {
        "id": "1_1",
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        "smiles": "C[C@H]([NH3+])C(=O)NCC(=O)O",
        "std_free_energy": -3.154118061065674,
        "relative_population": 0.9914044738630065
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](N)C(=O)NCC(=O)[O-]",
        "std_free_energy": -7.78125,
        "relative_population": 0.9999729701525957
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@H](N)C(=O)[N-]CC(=O)[O-]",
        "std_free_energy": 3.7694525718688965,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.17000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.18000030517578,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.15999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.10999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.17000007629395,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.20000004768372,
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        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.19000005722046,
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        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.8900003433228,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]