[
  {
    "molid": "mol38320",
    "smiles": "O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)O)[C@H](C(=O)O)OCC1",
    "microspecies": [
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "O=C([O-])CN1CCOCCOCC[NH+](CC(=O)[O-])CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1",
        "std_free_energy": -12.858110427856445,
        "relative_population": 0.996002920854729
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+]1CCOCCOCC[NH+](CC(=O)[O-])CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1",
        "std_free_energy": -15.261367797851562,
        "relative_population": 0.9884214337755332
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.88000011444092,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]