[
  {
    "molid": "mol35662",
    "smiles": "CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1",
        "std_free_energy": -8.579174041748047,
        "relative_population": 0.3794020327890197
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1",
        "std_free_energy": -8.399136543273926,
        "relative_population": 0.31689133297330324
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)O)cc3)c2c1",
        "std_free_energy": -8.353877067565918,
        "relative_population": 0.302868719065299
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1",
        "std_free_energy": -10.585794448852539,
        "relative_population": 0.9999430298119434
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]