[
  {
    "molid": "mol19094",
    "smiles": "NC(Cc1cc(I)c(Oc2ccc(O)c(C=O)c2)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(C=O)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.242928504943848,
        "relative_population": 0.5519501428029732
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(C=O)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.031203269958496,
        "relative_population": 0.4466308820273994
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(C=O)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": 0.11946170777082443,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.37,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]