[
  {
    "molid": "mol34030",
    "smiles": "O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1",
        "std_free_energy": -0.9985945224761963,
        "relative_population": 0.07391170694894818
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1",
        "std_free_energy": -1.3579208850860596,
        "relative_population": 0.1058684826556545
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1",
        "std_free_energy": -0.7089777588844299,
        "relative_population": 0.055326636646552865
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -1.6716620922088623,
        "relative_population": 0.14488477933010707
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -2.5848731994628906,
        "relative_population": 0.36109818735460464
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1",
        "std_free_energy": -1.7143372297286987,
        "relative_population": 0.15120158382879892
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1",
        "std_free_energy": -0.9295944571495056,
        "relative_population": 0.06898376355909364
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1",
        "std_free_energy": 1.0910027027130127,
        "relative_population": 0.19874183090690242
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1",
        "std_free_energy": 1.1872847080230713,
        "relative_population": 0.18049889304229266
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1",
        "std_free_energy": 2.3789331912994385,
        "relative_population": 0.05482115511745176
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1",
        "std_free_energy": 0.7276573777198792,
        "relative_population": 0.2858170655794362
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1",
        "std_free_energy": 0.7480325698852539,
        "relative_population": 0.28005241530343994
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]