[
  {
    "molid": "mol19099",
    "smiles": "NC(Cc1cc(I)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.186244010925293,
        "relative_population": 0.8262595086001396
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(Cc3ccccc3)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -4.625692844390869,
        "relative_population": 0.1735312559456537
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(Cc3ccccc3)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": 2.7841439247131348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.12,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]