[
  {
    "molid": "mol34534",
    "smiles": "c1nc(CNCCSSCCNCc2c[nH]cn2)c[nH]1",
    "microspecies": [
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1[nH]cc(CNCCSSCC[NH2+]Cc2c[nH]c[nH+]2)[nH+]1",
        "std_free_energy": -3.3073511123657227,
        "relative_population": 0.571348165035527
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "c1nc(C[NH2+]CCSSCC[NH2+]Cc2c[nH]c[nH+]2)c[nH]1",
        "std_free_energy": -3.0199973583221436,
        "relative_population": 0.428651834964473
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "c1[nH]cc(C[NH2+]CCSSCC[NH2+]Cc2c[nH]c[nH+]2)[nH+]1",
        "std_free_energy": -0.19056443870067596,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.89000010490417,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]