[
  {
    "molid": "mol15472",
    "smiles": "NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1",
        "std_free_energy": -4.745951175689697,
        "relative_population": 0.9396022380913907
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc(/[NH+]=C/c2ccccc2[O-])cc1",
        "std_free_energy": -2.0013926029205322,
        "relative_population": 0.06039450125516088
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1",
        "std_free_energy": -4.507795333862305,
        "relative_population": 0.9800860237592163
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1",
        "std_free_energy": 7.865391731262207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.63000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.71,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]