[
  {
    "molid": "mol11718",
    "smiles": "O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)[C@H](C(=O)O)c1ccccc1",
        "std_free_energy": -2.0259599685668945,
        "relative_population": 0.37592541199900786
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        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)C[NH+](CC(=O)O)[C@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -1.5151578187942505,
        "relative_population": 0.22556054194392097
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        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)[C@H](C(=O)O)c1ccccc1",
        "std_free_energy": -2.0843119621276855,
        "relative_population": 0.39851404605707114
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        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH+](CC(=O)O)[C@H](C(=O)O)c1ccccc1",
        "std_free_energy": 7.440571308135986,
        "relative_population": 1.0
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        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)O)[C@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -11.77535343170166,
        "relative_population": 0.05240630693066666
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])[C@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -14.621917724609375,
        "relative_population": 0.9028814302021557
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      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC(=O)[O-])[C@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -11.060226440429688,
        "relative_population": 1.0
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)[C@H](C(=O)O)c1ccccc1",
        "std_free_energy": -8.768789291381836,
        "relative_population": 0.4306559081291547
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])[C@H](C(=O)O)c1ccccc1",
        "std_free_energy": -7.491720199584961,
        "relative_population": 0.12008986318978909
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)[C@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -6.902068138122559,
        "relative_population": 0.0665922537671228
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      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C(O)CN(CC(=O)O)[C@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -8.65063190460205,
        "relative_population": 0.38266197491393344
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.26,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]