[
  {
    "molid": "mol35264",
    "smiles": "NCCN1CCOCCOCCN(CCN)CCN(CCN)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCN1CCOCCOCCN(CCN)CCN(CCN)CC1",
        "std_free_energy": 1.3695192337036133,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCN1CCOCCOCCN(CC[NH3+])CCN(CCN)CC1",
        "std_free_energy": -6.471850872039795,
        "relative_population": 0.34845701935270956
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCN1CCOCCOCCN(CCN)CCN(CC[NH3+])CC1",
        "std_free_energy": -6.077758312225342,
        "relative_population": 0.2349616554121993
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCN1CCOCCOCCN(CCN)CC[NH+](CCN)CC1",
        "std_free_energy": -6.033820629119873,
        "relative_population": 0.22486149823478807
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCCN1CCOCCOCC[NH+](CCN)CCN(CCN)CC1",
        "std_free_energy": -5.87437105178833,
        "relative_population": 0.19171982700030313
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2200002670288,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]