[
  {
    "molid": "mol35903",
    "smiles": "CCOc1ccc(C(=O)OCCN(CC)CC)c(OCC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ccc(C(=O)OCCN(CC)CC)c(OCC)c1",
        "std_free_energy": -3.4313223361968994,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1ccc(C(=O)OCC[NH+](CC)CC)c(OCC)c1",
        "std_free_energy": -7.208588600158691,
        "relative_population": 0.9993022266709426
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.92000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]