[
  {
    "molid": "mol36160",
    "smiles": "O=C(O)CN(CCSCCSCCN(CC(=O)O)CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+](CCSCCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": 2.0375070571899414,
        "relative_population": 0.9868955262319906
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C(O)C[NH+](CCSCCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": 11.476883888244629,
        "relative_population": 0.9989943325431622
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.89999997615814,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]