[
  {
    "molid": "mol36076",
    "smiles": "CN(C)C(=O)CN1CCN(CC(=O)N(C)C)CCN(CC(=O)N(C)C)CC1",
    "microspecies": [
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "CN(C)C(=O)C[NH+]1CCN(CC(=[OH+])N(C)C)CC[NH+](CC(=O)N(C)C)CC1",
        "std_free_energy": 3.8289389610290527,
        "relative_population": 0.053354854431261645
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "CN(C)C(=O)C[NH+]1CC[NH+](CC(=O)N(C)C)CC[NH+](CC(=O)N(C)C)CC1",
        "std_free_energy": 0.9663049578666687,
        "relative_population": 0.934114450678865
      },
      {
        "id": "4_3",
        "charge": 4,
        "smiles": "CN(C)C(=O)C[NH+]1CC[NH+](CC(=O)N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1",
        "std_free_energy": 5.506961822509766,
        "relative_population": 0.999740926491639
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.25,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]