[
  {
    "molid": "mol34570",
    "smiles": "C1CN2CCSCCN(CCOCCN3CCSCCN(CCO1)CCSCC3)CCSCC2",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1CN2CCSCC[NH+](CCOCCN3CCSCC[NH+](CCO1)CCSCC3)CCSCC2",
        "std_free_energy": -6.911410331726074,
        "relative_population": 0.5341373999219309
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C1CN2CCSCCN(CCOCC[NH+]3CCSCC[NH+](CCO1)CCSCC3)CCSCC2",
        "std_free_energy": -6.618905067443848,
        "relative_population": 0.3986755167515971
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C1CN2CCSCC[NH+](CCOCC[NH+]3CCSCCN(CCO1)CCSCC3)CCSCC2",
        "std_free_energy": -4.83823823928833,
        "relative_population": 0.06718708332647207
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C1CN2CCSCC[NH+](CCOCC[NH+]3CCSCC[NH+](CCO1)CCSCC3)CCSCC2",
        "std_free_energy": -7.400487899780273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8600001335144,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]