[
  {
    "molid": "mol36498",
    "smiles": "CN1CCCN2CCN(C)CCN(CCC1)CCN(C)CC2",
    "microspecies": [
      {
        "id": "4_2",
        "charge": 4,
        "smiles": "C[NH+]1CCCN2CC[NH+](C)CC[NH+](CCC1)CC[NH+](C)CC2",
        "std_free_energy": -9.728864669799805,
        "relative_population": 0.4217091810533962
      },
      {
        "id": "4_3",
        "charge": 4,
        "smiles": "CN1CC[NH+]2CCC[NH+](C)CCC[NH+](CC1)CC[NH+](C)CC2",
        "std_free_energy": -10.037237167358398,
        "relative_population": 0.5740338861044276
      },
      {
        "id": "5_1",
        "charge": 5,
        "smiles": "C[NH+]1CCC[NH+]2CC[NH+](C)CC[NH+](CCC1)CC[NH+](C)CC2",
        "std_free_energy": -5.85179328918457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4300000667572,
        "charge_state_pre": 5,
        "charge_state_post": 4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]