[
  {
    "molid": "mol22632",
    "smiles": "O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1",
        "std_free_energy": -2.2609264850616455,
        "relative_population": 0.3105852773886043
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)c1ccc(Cl)cc1",
        "std_free_energy": -3.0583109855651855,
        "relative_population": 0.6894147226113957
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH+](CC(=O)O)c1ccc(Cl)cc1",
        "std_free_energy": 8.706735610961914,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)c1ccc(Cl)cc1",
        "std_free_energy": -9.892866134643555,
        "relative_population": 0.49610884892818985
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])c1ccc(Cl)cc1",
        "std_free_energy": -9.908431053161621,
        "relative_population": 0.50389115107181
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])c1ccc(Cl)cc1",
        "std_free_energy": -11.48572063446045,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.84,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]