[
  {
    "molid": "mol19091",
    "smiles": "NC(Cc1cc(I)c(Oc2ccc(O)c(F)c2)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])c(F)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -5.52288293838501,
        "relative_population": 0.3478786908636455
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@H](Cc1cc(I)c(Oc2ccc(O)c(F)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.150472640991211,
        "relative_population": 0.6516082463167294
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(F)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": 1.134934663772583,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.73,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]