[
  {
    "molid": "mol36382",
    "smiles": "O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)O)cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)O)cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1",
        "std_free_energy": -5.880215644836426,
        "relative_population": 0.4348338626614338
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)[O-])cc2)C(O)=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1",
        "std_free_energy": -5.478964805603027,
        "relative_population": 0.2911134908284757
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)[O-])cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1",
        "std_free_energy": -5.4040422439575195,
        "relative_population": 0.2700995601541407
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)[O-])cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1",
        "std_free_energy": -7.266956806182861,
        "relative_population": 0.9940408325986143
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.40000009536743,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]