[
  {
    "molid": "mol30556",
    "smiles": "CC/N=C/c1ccc(S(=O)(=O)O)cc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC/[NH+]=C\\c1ccc(S(=O)(=O)[O-])cc1O",
        "std_free_energy": -6.061892509460449,
        "relative_population": 0.8968353421143016
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC/N=C\\c1ccc(S(=O)(=O)O)cc1O",
        "std_free_energy": -3.886613607406616,
        "relative_population": 0.10185939460793134
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC/N=C\\c1ccc(S(=O)(=O)[O-])cc1O",
        "std_free_energy": -6.537590980529785,
        "relative_population": 0.8659827907909015
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC/[NH+]=C\\c1ccc(S(=O)(=O)[O-])cc1[O-]",
        "std_free_energy": -4.66792631149292,
        "relative_population": 0.1335132023905986
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC/N=C\\c1ccc(S(=O)(=O)[O-])cc1[O-]",
        "std_free_energy": 1.1977498531341553,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]