[
  {
    "molid": "mol36157",
    "smiles": "O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CP(=O)(O)CN(Cc1ccccc1)Cc1ccccc1)CC(=O)O",
    "microspecies": [
      {
        "id": "-4_5",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C[P@](=O)([O-])CN(Cc1ccccc1)Cc1ccccc1)CC(=O)[O-]",
        "std_free_energy": -13.298800468444824,
        "relative_population": 0.27809729108426423
      },
      {
        "id": "-4_6",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])C[P@](=O)([O-])C[NH+](Cc1ccccc1)Cc1ccccc1)CC(=O)[O-]",
        "std_free_energy": -12.998234748840332,
        "relative_population": 0.20590302402545582
      },
      {
        "id": "-4_11",
        "charge": -4,
        "smiles": "O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])C[P@](=O)([O-])CN(Cc1ccccc1)Cc1ccccc1)CC(=O)[O-]",
        "std_free_energy": -13.91427230834961,
        "relative_population": 0.5146272541704412
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])C[P@](=O)([O-])C[NH+](Cc1ccccc1)Cc1ccccc1)CC(=O)[O-]",
        "std_free_energy": -14.360546112060547,
        "relative_population": 0.18878658386072306
      },
      {
        "id": "-3_8",
        "charge": -3,
        "smiles": "O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C[P@](=O)([O-])C[NH+](Cc1ccccc1)Cc1ccccc1)CC(=O)[O-]",
        "std_free_energy": -14.18297004699707,
        "relative_population": 0.1580704984230007
      },
      {
        "id": "-3_16",
        "charge": -3,
        "smiles": "O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C[P@](=O)([O-])CN(Cc1ccccc1)Cc1ccccc1)CC(=O)[O-]",
        "std_free_energy": -15.319567680358887,
        "relative_population": 0.4925710722930938
      },
      {
        "id": "-3_18",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])C[P@](=O)([O-])CN(Cc1ccccc1)Cc1ccccc1)CC(=O)[O-]",
        "std_free_energy": -13.488243103027344,
        "relative_population": 0.07891049078705623
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1000003814697,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]