[
  {
    "molid": "mol19086",
    "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -5.152565002441406,
        "relative_population": 0.2928494459861522
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.033783912658691,
        "relative_population": 0.7068917560202541
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-]",
        "std_free_energy": 2.059297800064087,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.99,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]