[
  {
    "molid": "mol19093",
    "smiles": "NC(Cc1cc(I)c(Oc2ccc(O)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([O-])c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -5.992742538452148,
        "relative_population": 0.3008434425030729
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(O)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.339679718017578,
        "relative_population": 0.42561159622609546
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(O)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -5.896623611450195,
        "relative_population": 0.27327294052013296
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c([O-])c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": 1.0650839805603027,
        "relative_population": 0.5026231940610504
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(O)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": 1.1524479389190674,
        "relative_population": 0.4605755089145035
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.34,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]