[
  {
    "molid": "mol36158",
    "smiles": "O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)O",
    "microspecies": [
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-]",
        "std_free_energy": -12.55643081665039,
        "relative_population": 0.20912026570118125
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-]",
        "std_free_energy": -13.830105781555176,
        "relative_population": 0.747388018000859
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)[nH+]c(-c2ccccn2)c1)CC(=O)[O-]",
        "std_free_energy": -13.053991317749023,
        "relative_population": 0.18181559240321682
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-]",
        "std_free_energy": -14.438417434692383,
        "relative_population": 0.7259049343311332
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.64999961853027,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]