[
  {
    "molid": "mol35453",
    "smiles": "CCCOc1ccc(C(=O)OCCN(CC)CC)cc1CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCOc1ccc(C(=O)OCCN(CC)CC)cc1CC",
        "std_free_energy": -4.077871799468994,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1CC",
        "std_free_energy": -6.945003509521484,
        "relative_population": 0.9992867914924495
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]