[
  {
    "molid": "mol35254",
    "smiles": "NCCCN1CCOCCN(CCCN)CCSCC1",
    "microspecies": [
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CCCN1CCOCC[NH+](CCC[NH3+])CCSCC1",
        "std_free_energy": -14.669963836669922,
        "relative_population": 0.9243886177122873
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "NCCC[NH+]1CCOCC[NH+](CCC[NH3+])CCSCC1",
        "std_free_energy": -12.166438102722168,
        "relative_population": 0.07561138228771261
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "[NH3+]CCC[NH+]1CCOCC[NH+](CCC[NH3+])CCSCC1",
        "std_free_energy": -14.69317626953125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.34999990463257,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]