[
  {
    "molid": "mol22640",
    "smiles": "O=C(O)CN(CC(=O)O)c1cccc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)c1cccc2ccccc12",
        "std_free_energy": -3.8286986351013184,
        "relative_population": 0.631404944770292
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)c1cccc2ccccc12",
        "std_free_energy": -3.290449857711792,
        "relative_population": 0.36859505522970804
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])c1cccc2ccccc12",
        "std_free_energy": -11.891660690307617,
        "relative_population": 0.8354688552483945
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)c1cccc2ccccc12",
        "std_free_energy": -10.266767501831055,
        "relative_population": 0.16453114475160557
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]