[
  {
    "molid": "mol36133",
    "smiles": "O=C(O)CN(CC(=O)O)Cc1cccc(CN(CC(=O)O)CC(=O)O)n1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)O)n1",
        "std_free_energy": -8.051065444946289,
        "relative_population": 0.3474348562679625
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(CN(CC(=O)O)CC(=O)O)n1",
        "std_free_energy": -6.132598876953125,
        "relative_population": 0.05101453619075518
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]1",
        "std_free_energy": -8.490923881530762,
        "relative_population": 0.5393882462423011
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n1",
        "std_free_energy": -16.726112365722656,
        "relative_population": 0.9949456831815334
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.40000009536743,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]