[
  {
    "molid": "mol35261",
    "smiles": "NCCN(CCN)CCCN(CCN)CCN",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCN(CCN)CCCN(CCN)CC[NH3+]",
        "std_free_energy": -6.274844646453857,
        "relative_population": 0.5244533083788774
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCN(CCN)CCC[NH+](CCN)CCN",
        "std_free_energy": -6.176953315734863,
        "relative_population": 0.4755466916211226
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NCCN(CC[NH3+])CCC[NH+](CCN)CCN",
        "std_free_energy": -13.574583053588867,
        "relative_population": 0.6206373703672066
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "NCCN(CC[NH3+])CCCN(CCN)CC[NH3+]",
        "std_free_energy": -12.882601737976074,
        "relative_population": 0.31068068584204067
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2399997711182,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]