[
  {
    "molid": "mol19092",
    "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -10.722421646118164,
        "relative_population": 0.9998277010803157
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.1075639724731445,
        "relative_population": 0.515694451590661
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.043622016906738,
        "relative_population": 0.4837520521212606
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": 0.8055543899536133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.51,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.44999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]