[
  {
    "molid": "mol35441",
    "smiles": "CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1",
    "microspecies": [
      {
        "id": "0_9",
        "charge": 0,
        "smiles": "CCCN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -13.579180717468262,
        "relative_population": 0.2570195038767169
      },
      {
        "id": "0_19",
        "charge": 0,
        "smiles": "CCC[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -13.730649948120117,
        "relative_population": 0.2990531160418282
      },
      {
        "id": "0_20",
        "charge": 0,
        "smiles": "CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -14.0487699508667,
        "relative_population": 0.4110608290028575
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "CCC[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -11.994547843933105,
        "relative_population": 0.969885480842078
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]