[
  {
    "molid": "mol28791",
    "smiles": "Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2)cc1",
        "std_free_energy": -6.10892391204834,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/c2ccccc2)cc1",
        "std_free_energy": 1.6783860921859741,
        "relative_population": 0.8532115551195009
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/c2ccccc2)cc1",
        "std_free_energy": 3.438401222229004,
        "relative_population": 0.14678844488049902
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/c2ccccc2)cc1",
        "std_free_energy": -2.2926130294799805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]