[
  {
    "molid": "mol35084",
    "smiles": "NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -5.20671272277832,
        "relative_population": 0.289567382708631
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.103920936584473,
        "relative_population": 0.71023524007295
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-]",
        "std_free_energy": 2.240201950073242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.3000001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.28999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]