[
  {
    "molid": "mol38102",
    "smiles": "O=C(CCN1CCOCC1)CN1C(=O)C2CC=CCC2C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCN1CCOCC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O",
        "std_free_energy": -6.197342395782471,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(CC[NH+]1CCOCC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O",
        "std_free_energy": -5.126140594482422,
        "relative_population": 0.9851777234646937
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]