[
  {
    "molid": "mol36146",
    "smiles": "O=C(O)CN(CCCN(CC(=O)O)C[C@H](Cc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -3.7620315551757812,
        "relative_population": 1.0
      },
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -14.175023078918457,
        "relative_population": 0.3868989695743445
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCC[NH+](CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -14.426413536071777,
        "relative_population": 0.4974793536664044
      },
      {
        "id": "-4_5",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccccc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -12.965608596801758,
        "relative_population": 0.11543979241988343
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6999998092651,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "QSARToolbox"
      }
    ]
  }
]