[
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    "molid": "mol11708",
    "smiles": "O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O",
    "microspecies": [
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        "id": "0_5",
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        "smiles": "O=C(O)C[NH+](CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)O",
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        "id": "1_1",
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        "smiles": "O=C(O)C[NH+](CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O",
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        "id": "-2_1",
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        "smiles": "O=C(O)CN(CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)[O-]",
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        "id": "-2_6",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)O)c(O)cc1C(=O)O",
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        "relative_population": 0.23147992286463903
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        "id": "-2_8",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)[O-])c(O)cc1C(=O)O",
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        "id": "-2_9",
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        "smiles": "O=C([O-])CN(CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)O",
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        "id": "-4_5",
        "charge": -4,
        "smiles": "O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)[O-])c(O)cc1C(=O)[O-]",
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        "id": "-3_5",
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        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)[O-])c(O)cc1C(=O)[O-]",
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        "relative_population": 0.9296616779310024
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        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O",
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        "relative_population": 0.24695139186465068
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      {
        "id": "-1_5",
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        "smiles": "O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)[O-]",
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        "relative_population": 0.304347801042589
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        "id": "-1_7",
        "charge": -1,
        "smiles": "O=C(O)CN(CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)O",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 1.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.18,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.61,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]