[
  {
    "molid": "mol19096",
    "smiles": "CC(=O)c1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)c1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1[O-]",
        "std_free_energy": -4.699920654296875,
        "relative_population": 0.13554011382734024
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)c1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1O",
        "std_free_energy": -6.552505016326904,
        "relative_population": 0.8642412907738013
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)c1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1[O-]",
        "std_free_energy": 2.616122245788574,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.06,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]