[
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    "molid": "mol36909",
    "smiles": "O=C(O)CN(CCO)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "O=C([O-])C[NH+](CC[NH+](CC[NH+](CCO)CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": 2.782222270965576,
        "relative_population": 0.4524293955246684
      },
      {
        "id": "2_16",
        "charge": 2,
        "smiles": "O=C([O-])C[NH+](CCO)CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": 3.1369664669036865,
        "relative_population": 0.3173126365492181
      },
      {
        "id": "2_23",
        "charge": 2,
        "smiles": "O=C([O-])C[NH+](CC[NH+](CCO)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": 3.4608688354492188,
        "relative_population": 0.22951884845957182
      },
      {
        "id": "3_22",
        "charge": 3,
        "smiles": "O=C(O)CN(CC[OH2+])CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": 13.339210510253906,
        "relative_population": 0.11364524595272471
      },
      {
        "id": "3_23",
        "charge": 3,
        "smiles": "O=C(O)C[NH+](CCO)CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": 11.338147163391113,
        "relative_population": 0.8406244980628502
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.39999997615814,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]