[
  {
    "molid": "mol38321",
    "smiles": "O=C(O)[C@@H]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC[NH2+]CCO[C@H]1C(=O)[O-]",
        "std_free_energy": -12.466348648071289,
        "relative_population": 0.9963581701534555
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H]1OCC[NH2+]CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC[NH2+]CCO[C@H]1C(=O)[O-]",
        "std_free_energy": -14.589153289794922,
        "relative_population": 0.989288010002653
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6300001144409,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]