[
  {
    "molid": "mol34074",
    "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1",
        "std_free_energy": -2.4468154907226562,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH2+]CC)c(I)c1",
        "std_free_energy": -7.740788459777832,
        "relative_population": 0.9946495521035943
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]