[
  {
    "molid": "mol36172",
    "smiles": "O=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(=O)O)CC1",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -14.912212371826172,
        "relative_population": 0.4063406015038387
      },
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+]1CCNCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -13.800997734069824,
        "relative_population": 0.13375062920599148
      },
      {
        "id": "0_11",
        "charge": 0,
        "smiles": "O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH2+]CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -14.993142127990723,
        "relative_population": 0.44059297233693373
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+]1CC[NH2+]CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -13.479378700256348,
        "relative_population": 0.9827767662058654
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]