[
  {
    "molid": "mol34533",
    "smiles": "c1ccc(CNCCSCCNCc2ccccn2)nc1",
    "microspecies": [
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1ccc(CNCCSCC[NH2+]Cc2cccc[nH+]2)[nH+]c1",
        "std_free_energy": -0.3372267484664917,
        "relative_population": 0.3144806200072696
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "c1ccc(C[NH2+]CCSCC[NH2+]Cc2cccc[nH+]2)nc1",
        "std_free_energy": -1.116481065750122,
        "relative_population": 0.6855193799927304
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "c1ccc(C[NH2+]CCSCC[NH2+]Cc2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 4.594974517822266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.77999997138977,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]