[
  {
    "molid": "mol19101",
    "smiles": "COCc1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCc1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1O",
        "std_free_energy": -6.026848316192627,
        "relative_population": 0.7450656092689878
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COCc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1[O-]",
        "std_free_energy": -4.953299522399902,
        "relative_population": 0.25465851398602807
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COCc1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1[O-]",
        "std_free_energy": 2.4937939643859863,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.85,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]