[
  {
    "molid": "mol10243",
    "smiles": "O=C(O)CN(CC(=O)O)C(CO)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)[C@H](CO)C(=O)O",
        "std_free_energy": -2.0923306941986084,
        "relative_population": 0.4813294641537673
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)C[NH+](CC(=O)O)[C@H](CO)C(=O)[O-]",
        "std_free_energy": -1.6854910850524902,
        "relative_population": 0.3204455538493573
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)[C@H](CO)C(=O)O",
        "std_free_energy": -1.205181360244751,
        "relative_population": 0.19822498199687547
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      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC(=O)[O-])[C@H](CO)C(=O)[O-]",
        "std_free_energy": -10.003335952758789,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)[C@H](CO)C(=O)O",
        "std_free_energy": -7.969245910644531,
        "relative_population": 0.27061621358477894
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)[C@H](CO)C(=O)[O-]",
        "std_free_energy": -7.3830766677856445,
        "relative_population": 0.15058570465451587
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])[C@H](CO)C(=O)O",
        "std_free_energy": -7.798340320587158,
        "relative_population": 0.22810271708835392
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C(O)CN(CC(=O)O)[C@H](CO)C(=O)[O-]",
        "std_free_energy": -8.228462219238281,
        "relative_population": 0.3506953646723512
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])[C@H](CO)C(=O)[O-]",
        "std_free_energy": -14.613822937011719,
        "relative_population": 0.9178353552298537
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]