[
  {
    "molid": "mol19090",
    "smiles": "NC(Cc1cc(I)c(Oc2ccc(O)c(-c3ccccc3)c2)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](Cc1cc(I)c(Oc2ccc(O)c(-c3ccccc3)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.151533126831055,
        "relative_population": 0.7597849950740765
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])c(-c3ccccc3)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -4.998730182647705,
        "relative_population": 0.2399024896972684
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(-c3ccccc3)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": 2.4467949867248535,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.01,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]