[
  {
    "molid": "mol36148",
    "smiles": "O=C(O)CN(CCN(CC(=O)O)C1CCCCC1)CC(=O)O",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+](CC[NH+](CC(=O)O)C1CCCCC1)CC(=O)O",
        "std_free_energy": 0.22787417471408844,
        "relative_population": 0.32491752043514943
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)C1CCCCC1",
        "std_free_energy": -0.4727804660797119,
        "relative_population": 0.6547320105003683
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "O=C(O)C[NH+](CC[NH+](CC(=O)O)C1CCCCC1)CC(=O)O",
        "std_free_energy": 10.079368591308594,
        "relative_population": 0.9985890565851531
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.60000002384186,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]