[
  {
    "molid": "mol36075",
    "smiles": "CN(C)C(=O)CN1CCCNCCCN(CC(=O)N(C)C)CCC1",
    "microspecies": [
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CN(C)C(=O)C[NH+]1CCCNCCC[NH+](CC(=O)N(C)C)CCC1",
        "std_free_energy": -7.245741367340088,
        "relative_population": 0.14705016083121647
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CN(C)C(=O)CN1CCC[NH2+]CCC[NH+](CC(=O)N(C)C)CCC1",
        "std_free_energy": -9.002982139587402,
        "relative_population": 0.852364737572302
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "CN(C)C(=O)C[NH+]1CCC[NH2+]CCC[NH+](CC(=O)N(C)C)CCC1",
        "std_free_energy": -8.256889343261719,
        "relative_population": 0.9998431844403898
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.09999990463257,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]