[
  {
    "molid": "mol35239",
    "smiles": "NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.061763763427734,
        "relative_population": 0.9998855801948778
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O",
        "std_free_energy": -3.1035447120666504,
        "relative_population": 0.9757087999005764
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]