[
  {
    "molid": "mol36144",
    "smiles": "O=C(O)CN(CCCN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)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](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -5.377019882202148,
        "relative_population": 1.0
      },
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCC[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.703754425048828,
        "relative_population": 0.2625449012056209
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -12.264350891113281,
        "relative_population": 0.062241288742964244
      },
      {
        "id": "-4_6",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -14.6477632522583,
        "relative_population": 0.6748098495562411
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8599996566772,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "QSARToolbox"
      }
    ]
  }
]