[
  {
    "molid": "mol13417",
    "smiles": "Nc1ccc([I+]c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc([I+]c2ccccc2)cc1",
        "std_free_energy": -6.947997570037842,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc([I+]c2ccccc2)cc1",
        "std_free_energy": 4.177761077880859,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.6599999666214,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]