[
  {
    "molid": "mol34535",
    "smiles": "c1ccc(CNCCSSCCNCc2ccccn2)nc1",
    "microspecies": [
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1ccc(C[NH2+]CCSSCC[NH2+]Cc2cccc[nH+]2)nc1",
        "std_free_energy": -0.7606146931648254,
        "relative_population": 0.4766511837397128
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "c1ccc(CNCCSSCC[NH2+]Cc2cccc[nH+]2)[nH+]c1",
        "std_free_energy": -0.854077935218811,
        "relative_population": 0.5233488162602871
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "c1ccc(C[NH2+]CCSSCC[NH2+]Cc2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 3.861618757247925,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.87000000476837,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]