[
  {
    "molid": "mol22628",
    "smiles": "O=C(O)CN(CC(=O)O)c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)c1ccc(F)cc1",
        "std_free_energy": -2.3404452800750732,
        "relative_population": 0.26225917995558357
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)c1ccc(F)cc1",
        "std_free_energy": -3.374704599380493,
        "relative_population": 0.7377408200444164
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH+](CC(=O)O)c1ccc(F)cc1",
        "std_free_energy": 7.676029682159424,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])c1ccc(F)cc1",
        "std_free_energy": -10.599379539489746,
        "relative_population": 0.6430263800926023
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)c1ccc(F)cc1",
        "std_free_energy": -10.010855674743652,
        "relative_population": 0.35697361990739773
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])c1ccc(F)cc1",
        "std_free_energy": -10.82615852355957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]