[
  {
    "molid": "mol37963",
    "smiles": "O=S(=O)(O)Cc1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])Cc1ccc(C[NH2+]CCN(Cc2ccccn2)Cc2ccccn2)cc1",
        "std_free_energy": -11.603561401367188,
        "relative_population": 0.7350230211222761
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)([O-])Cc1ccc(CNCC[NH+](Cc2ccccn2)Cc2ccccn2)cc1",
        "std_free_energy": -10.459486961364746,
        "relative_population": 0.23411849591298897
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])Cc1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1",
        "std_free_energy": -6.980094909667969,
        "relative_population": 0.999986899380078
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.09000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]