[
  {
    "molid": "mol36509",
    "smiles": "CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc(c3O)CCN(CC1)CCN(C)CC2",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc(c3O)CCN(CC1)CCN(C)CC2",
        "std_free_energy": -6.419734477996826,
        "relative_population": 0.9075853871382342
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2",
        "std_free_energy": 4.597314834594727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1700000762939,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]