[
  {
    "molid": "mol22638",
    "smiles": "O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1",
        "std_free_energy": -1.8743093013763428,
        "relative_population": 0.988343850937263
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        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC(=O)[O-])c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -12.65938949584961,
        "relative_population": 1.0
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        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(O)CN(CC(=O)O)c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -6.746377944946289,
        "relative_population": 0.13751762228499334
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        "id": "-1_4",
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        "smiles": "O=C([O-])CN(CC(=O)O)c1ccc(C(=O)O)cc1",
        "std_free_energy": -8.547330856323242,
        "relative_population": 0.832726271352008
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        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])c1ccc(C(=O)O)cc1",
        "std_free_energy": -11.638246536254883,
        "relative_population": 0.18457603220380117
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -12.911029815673828,
        "relative_population": 0.6590798902543256
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)O)c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -11.472244262695312,
        "relative_population": 0.1563440775418733
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.30999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.28,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]