[
  {
    "molid": "mol33068",
    "smiles": "NC(Cc1cc(I)c(O)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]",
        "std_free_energy": -8.37273120880127,
        "relative_population": 0.9931554677834799
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O",
        "std_free_energy": -1.611560344696045,
        "relative_population": 0.9995930028529448
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]",
        "std_free_energy": -5.840930938720703,
        "relative_population": 0.0562241653842512
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]",
        "std_free_energy": -8.659579277038574,
        "relative_population": 0.9419903137143465
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.32000017166138,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.115,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]