[
  {
    "molid": "mol36165",
    "smiles": "O=C(O)CN1C(=CC2=C([O-])C(=Cc3sc4ccccc4[n+]3CC(=O)O)C2=O)Sc2ccccc21",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CN1C(=CC2=C([O-])C(=Cc3sc4ccccc4[n+]3CC(=O)O)C2=O)Sc2ccccc21",
        "std_free_energy": -6.6492204666137695,
        "relative_population": 0.2336349953633144
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])C[n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)O)=C2[O-])sc2ccccc21",
        "std_free_energy": -6.384582042694092,
        "relative_population": 0.17931098140723145
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C([O-])CN1C(=CC2=C(O)C(=Cc3sc4ccccc4[n+]3CC(=O)[O-])C2=O)Sc2ccccc21",
        "std_free_energy": -7.570277214050293,
        "relative_population": 0.5868779027649517
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])CN1C(=CC2=C([O-])C(=Cc3sc4ccccc4[n+]3CC(=O)[O-])C2=O)Sc2ccccc21",
        "std_free_energy": -9.229656219482422,
        "relative_population": 0.9998643288296101
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]