[
  {
    "molid": "mol37904",
    "smiles": "CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[N+](CC)=C1C=CC(=C(c2ccc([NH+](CC)CC)cc2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C=C1",
        "std_free_energy": -6.719722747802734,
        "relative_population": 0.7397087602737067
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1",
        "std_free_energy": -5.431945323944092,
        "relative_population": 0.20407327441777964
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1",
        "std_free_energy": -4.142702579498291,
        "relative_population": 0.05621796530851381
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1",
        "std_free_energy": -9.841939926147461,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.77999997138977,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]