[
  {
    "molid": "mol34661",
    "smiles": "c1cc2nc(c1)CNCCSCCNCc1cccc(n1)CNCCSCCNC2",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1cc2nc(c1)CNCCSCC[NH2+]Cc1cccc(n1)C[NH2+]CCSCCNC2",
        "std_free_energy": -9.089073181152344,
        "relative_population": 0.1893693855454348
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1cc2nc(c1)C[NH2+]CCSCCNCc1cccc(n1)C[NH2+]CCSCCNC2",
        "std_free_energy": -9.980996131896973,
        "relative_population": 0.46202660651552047
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "c1cc2nc(c1)C[NH2+]CCSCC[NH2+]Cc1cccc(n1)CNCCSCCNC2",
        "std_free_energy": -9.6878662109375,
        "relative_population": 0.3446372995343848
      },
      {
        "id": "3_6",
        "charge": 3,
        "smiles": "c1cc2nc(c1)C[NH2+]CCSCC[NH2+]Cc1cccc(n1)C[NH2+]CCSCCNC2",
        "std_free_energy": -10.13834285736084,
        "relative_population": 0.9851521511195329
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.42999982833862,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]