[
  {
    "molid": "mol36934",
    "smiles": "O=C(O)CN(CCCN(CC(=O)O)C[C@@H](CO)N(CC(=O)O)CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "-5_4",
        "charge": -5,
        "smiles": "O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -3.4693737030029297,
        "relative_population": 0.9999803961570862
      },
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCC[NH+](CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.909090995788574,
        "relative_population": 0.24152605224139748
      },
      {
        "id": "-4_9",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](CO)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.37060832977295,
        "relative_population": 0.1409626100179317
      },
      {
        "id": "-4_10",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -14.847696304321289,
        "relative_population": 0.6174404660400138
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6499996185303,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "QSARToolbox"
      }
    ]
  }
]