[
  {
    "molid": "mol36696",
    "smiles": "COc1c(I)cc(Cl)c2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(I)cc(Cl)c2cccnc12",
        "std_free_energy": -6.09202766418457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(I)cc(Cl)c2ccc[nH+]c12",
        "std_free_energy": 1.0044336318969727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.95000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]